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

C36H31F3N4O6S — CID 58630179

IUPACN-(2-hydroxy-2-phenylethyl)-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)NCC(O)c2ccccc2)c1
InChIInChI=1S/C36H31F3N4O6S/c1-49-25-16-17-29(28(20-25)34(45)40-21-30(44)23-8-4-3-5-9-23)43-32-27(33(41-43)36(37,38)39)18-19-42(35(32)46)24-14-12-22(13-15-24)26-10-6-7-11-31(26)50(2,47)48/h3-17,20,30,44H,18-19,21H2,1-2H3,(H,40,45)
InChIKeyHAHVOIQWROLFTR-UHFFFAOYSA-N
MW704.73 g/mol
LogP5.64
Rot. Bonds9

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

N-(2-hydroxy-2-phenylethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630179) has the molecular formula C36H31F3N4O6S and a molecular weight of 704.73 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630179
Molecular FormulaC36H31F3N4O6S
Molecular Weight704.73 g/mol
Exact Mass704.19
IUPAC NameN-(2-hydroxy-2-phenylethyl)-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)NCC(O)c2ccccc2)c1
InChIInChI=1S/C36H31F3N4O6S/c1-49-25-16-17-29(28(20-25)34(45)40-21-30(44)23-8-4-3-5-9-23)43-32-27(33(41-43)36(37,38)39)18-19-42(35(32)46)24-14-12-22(13-15-24)26-10-6-7-11-31(26)50(2,47)48/h3-17,20,30,44H,18-19,21H2,1-2H3,(H,40,45)
InChIKeyHAHVOIQWROLFTR-UHFFFAOYSA-N
XLogP5.64
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630179) is N-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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)NCC(O)c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-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 HAHVOIQWROLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O6S/c1-49-25-16-17-29(28(20-25)34(45)40-21-30(44)23-8-4-3-5-9-23)43-32-27(33(41-43)36(37,38)39)18-19-42(35(32)46)24-14-12-22(13-15-24)26-10-6-7-11-31(26)50(2,47)48/h3-17,20,30,44H,18-19,21H2,1-2H3,(H,40,45).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-(2-hydroxy-2-phenylethyl)-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 704.73 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-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 58630179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).