N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C34H33F3N4O6S — CID 58630108

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C34H33F3N4O6S/c1-47-22-15-16-27(25(19-22)32(43)38-26-8-4-5-9-28(26)42)41-30-24(31(39-41)34(35,36)37)17-18-40(33(30)44)21-13-11-20(12-14-21)23-7-3-6-10-29(23)48(2,45)46/h3,6-7,10-16,19,26,28,42H,4-5,8-9,17-18H2,1-2H3,(H,38,43)/t26-,28-/m0/s1
InChIKeyMASCPSOMMSJIBL-XCZPVHLTSA-N
MW682.72 g/mol
LogP5.21
Rot. Bonds7

About N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630108) has the molecular formula C34H33F3N4O6S and a molecular weight of 682.72 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630108
Molecular FormulaC34H33F3N4O6S
Molecular Weight682.72 g/mol
Exact Mass682.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C34H33F3N4O6S/c1-47-22-15-16-27(25(19-22)32(43)38-26-8-4-5-9-28(26)42)41-30-24(31(39-41)34(35,36)37)17-18-40(33(30)44)21-13-11-20(12-14-21)23-7-3-6-10-29(23)48(2,45)46/h3,6-7,10-16,19,26,28,42H,4-5,8-9,17-18H2,1-2H3,(H,38,43)/t26-,28-/m0/s1
InChIKeyMASCPSOMMSJIBL-XCZPVHLTSA-N
XLogP5.21
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.72
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630108) is N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is MASCPSOMMSJIBL-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H33F3N4O6S/c1-47-22-15-16-27(25(19-22)32(43)38-26-8-4-5-9-28(26)42)41-30-24(31(39-41)34(35,36)37)17-18-40(33(30)44)21-13-11-20(12-14-21)23-7-3-6-10-29(23)48(2,45)46/h3,6-7,10-16,19,26,28,42H,4-5,8-9,17-18H2,1-2H3,(H,38,43)/t26-,28-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 682.72 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).