B9Y
Summary
Name: | 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one |
Formula: | C30 H41 F4 N5 O3 S |
Formal charge: | 0 |
Formula weight: | 627.737 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one |
OpenEye OEToolkits | 2.0.6 | 1-[3-[3-[2-(4-fluoranylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2~{S})-2-oxidanyl-3-piperidin-1-yl-propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanyl-ethanone |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(CN1CCC(CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(O)CN4CCCCC4)ccc5C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1 |
InChIKey | InChI | 1.03 | QFMAXTIVGRIBEI-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1 |
SMILES | CACTVS | 3.385 | OCC(=O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F |