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

C36H31F3N4O6S — CID 58630069

IUPACN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N(CCO)c2ccccc2)c1
InChIInChI=1S/C36H31F3N4O6S/c1-49-26-16-17-30(29(22-26)34(45)42(20-21-44)24-8-4-3-5-9-24)43-32-28(33(40-43)36(37,38)39)18-19-41(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,44H,18-21H2,1-2H3
InChIKeyRIGDCQDWWTXRKH-UHFFFAOYSA-N
MW704.73 g/mol
LogP5.81
Rot. Bonds9

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

N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide (PubChem CID 58630069) has the molecular formula C36H31F3N4O6S and a molecular weight of 704.73 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide
PubChem CID58630069
Molecular FormulaC36H31F3N4O6S
Molecular Weight704.73 g/mol
Exact Mass704.19
IUPAC NameN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N(CCO)c2ccccc2)c1
InChIInChI=1S/C36H31F3N4O6S/c1-49-26-16-17-30(29(22-26)34(45)42(20-21-44)24-8-4-3-5-9-24)43-32-28(33(40-43)36(37,38)39)18-19-41(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,44H,18-21H2,1-2H3
InChIKeyRIGDCQDWWTXRKH-UHFFFAOYSA-N
XLogP5.81
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide (CID 58630069) is N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N(CCO)c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide?
The InChIKey is RIGDCQDWWTXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O6S/c1-49-26-16-17-30(29(22-26)34(45)42(20-21-44)24-8-4-3-5-9-24)43-32-28(33(40-43)36(37,38)39)18-19-41(35(32)46)25-14-12-23(13-15-25)27-10-6-7-11-31(27)50(2,47)48/h3-17,22,44H,18-21H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide?
N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide has a molecular weight of 704.73 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 58630069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).