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

C31H29F3N4O6S — CID 58630241

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

N-(2-hydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630241) has the molecular formula C31H29F3N4O6S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-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 Name: N-(2-hydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 58630241
• Molecular Formula: C31H29F3N4O6S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.18
• IUPAC Name: N-(2-hydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCC(C)O)c1
• InChI: InChI=1S/C31H29F3N4O6S/c1-18(39)17-35-29(40)24-16-21(44-2)12-13-25(24)38-27-23(28(36-38)31(32,33)34)14-15-37(30(27)41)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,42)43/h4-13,16,18,39H,14-15,17H2,1-3H3,(H,35,40)
• InChIKey: JCKYSEQWRVRZRV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-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-hydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630241) is N-(2-hydroxypropyl)-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-hydroxypropyl)-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-hydroxypropyl)-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(C)O)c1.

What is the InChIKey of N-(2-hydroxypropyl)-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 JCKYSEQWRVRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O6S/c1-18(39)17-35-29(40)24-16-21(44-2)12-13-25(24)38-27-23(28(36-38)31(32,33)34)14-15-37(30(27)41)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,42)43/h4-13,16,18,39H,14-15,17H2,1-3H3,(H,35,40).

What are the key properties of N-(2-hydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

N-(2-hydroxypropyl)-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 642.66 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxypropyl)-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 58630241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).