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

C31H29F3N4O7S — CID 58630246

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

N-(2,3-dihydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630246) has the molecular formula C31H29F3N4O7S and a molecular weight of 658.66 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 58630246
• Molecular Formula: C31H29F3N4O7S
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.17
• IUPAC Name: N-(2,3-dihydroxypropyl)-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(O)CO)c1
• InChI: InChI=1S/C31H29F3N4O7S/c1-45-21-11-12-25(24(15-21)29(41)35-16-20(40)17-39)38-27-23(28(36-38)31(32,33)34)13-14-37(30(27)42)19-9-7-18(8-10-19)22-5-3-4-6-26(22)46(2,43)44/h3-12,15,20,39-40H,13-14,16-17H2,1-2H3,(H,35,41)
• InChIKey: BLHZKXJEYIFUJG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630246) is N-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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)CO)c1.

What is the InChIKey of N-(2,3-dihydroxypropyl)-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 BLHZKXJEYIFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O7S/c1-45-21-11-12-25(24(15-21)29(41)35-16-20(40)17-39)38-27-23(28(36-38)31(32,33)34)13-14-37(30(27)42)19-9-7-18(8-10-19)22-5-3-4-6-26(22)46(2,43)44/h3-12,15,20,39-40H,13-14,16-17H2,1-2H3,(H,35,41).

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

N-(2,3-dihydroxypropyl)-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 658.66 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxypropyl)-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 58630246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).