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- ChemComp-IO7: 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IO7
NameName: 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C14H16F2N6O2 / Number of atoms: 40 / Formula weight: 338.313 / Formal charge: 0
Others

5sfq

Type: non-polymer / PDB classification: HETAIN / Three letter code: IO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFQ
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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 12.01O=C(c1cnn(C)c1C(=O)Nc1ccn(CC(F)F)n1)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(CC(F)F)n3
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)CC(F)F

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InChI

InChI 1.03InChI=1S/C14H16F2N6O2/c1-20-12(9(7-17-20)14(24)21-4-2-5-21)13(23)18-11-3-6-22(19-11)8-10(15)16/h3,6-7,10H,2,4-5,8H2,1H3,(H,18,19,23)

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InChIKey

InChI 1.03OVCHQOHIOZNBKD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-~{N}-[1-[2,2-bis(fluoranyl)ethyl]pyrazol-3-yl]-2-methyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfq:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc3nn(CC(F)F)cc3)=O)C, micromolar IC50=0.274828

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