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- ChemComp-9GA: N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GA
NameName: N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C22H22F3N7O3 / Number of atoms: 57 / Formula weight: 489.45 / Formal charge: 0
Others

5vp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VP1
History
Create componentMay 9, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n4cn(c1c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(O)(C)C)nc4C
CACTVS 3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[CH](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
OpenEye OEToolkits 2.0.6Cc1cn2c(c(cn2)C(=O)NC(c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C

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SMILES CANONICAL

CACTVS 3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
OpenEye OEToolkits 2.0.6Cc1cn2c(c(cn2)C(=O)N[C@@H](c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C

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InChI

InChI 1.03InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1

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InChIKey

InChI 1.03HXMZXPQNCNEBPD-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.66-methyl-~{N}-[(1~{S})-2-methyl-2-oxidanyl-1-[4-(trifluoromethyloxy)phenyl]propyl]-5-(3-methyl-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5vp1:
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders

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