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

C37H31F3N4O6S — CID 58630186

IUPACN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C37H31F3N4O6S/c1-50-24-15-16-29(28(20-24)35(46)41-32-26-9-4-3-7-22(26)19-30(32)45)44-33-27(34(42-44)37(38,39)40)17-18-43(36(33)47)23-13-11-21(12-14-23)25-8-5-6-10-31(25)51(2,48)49/h3-16,20,30,32,45H,17-19H2,1-2H3,(H,41,46)/t30-,32+/m1/s1
InChIKeyJVDZYEPGOZQTKG-BHYZAODMSA-N
MW716.74 g/mol
LogP5.56
Rot. Bonds7

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

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630186) has the molecular formula C37H31F3N4O6S and a molecular weight of 716.74 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630186
Molecular FormulaC37H31F3N4O6S
Molecular Weight716.74 g/mol
Exact Mass716.19
IUPAC NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]2c3ccccc3C[C@H]2O)c1
InChIInChI=1S/C37H31F3N4O6S/c1-50-24-15-16-29(28(20-24)35(46)41-32-26-9-4-3-7-22(26)19-30(32)45)44-33-27(34(42-44)37(38,39)40)17-18-43(36(33)47)23-13-11-21(12-14-23)25-8-5-6-10-31(25)51(2,48)49/h3-16,20,30,32,45H,17-19H2,1-2H3,(H,41,46)/t30-,32+/m1/s1
InChIKeyJVDZYEPGOZQTKG-BHYZAODMSA-N
XLogP5.56
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630186) is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]2c3ccccc3C[C@H]2O)c1.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 JVDZYEPGOZQTKG-BHYZAODMSA-N. The full InChI is InChI=1S/C37H31F3N4O6S/c1-50-24-15-16-29(28(20-24)35(46)41-32-26-9-4-3-7-22(26)19-30(32)45)44-33-27(34(42-44)37(38,39)40)17-18-43(36(33)47)23-13-11-21(12-14-23)25-8-5-6-10-31(25)51(2,48)49/h3-16,20,30,32,45H,17-19H2,1-2H3,(H,41,46)/t30-,32+/m1/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 716.74 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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 58630186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).