2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

C29H22F6N4O4S — CID 20760180

About 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (PubChem CID 20760180) has the molecular formula C29H22F6N4O4S and a molecular weight of 636.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
• PubChem CID: 20760180
• Molecular Formula: C29H22F6N4O4S
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.13
• IUPAC Name: 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
• SMILES: CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)cc1
• InChI: InChI=1S/C29H22F6N4O4S/c1-44(42,43)23-9-5-3-7-20(23)17-10-12-19(13-11-17)38-15-14-21-24(26(38)40)39(37-25(21)28(30,31)32)22-8-4-2-6-18(22)16-36-27(41)29(33,34)35/h2-13H,14-16H2,1H3,(H,36,41)
• InChIKey: QZBUGVSQJPCEMY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (CID 20760180) is 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The InChIKey is QZBUGVSQJPCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O4S/c1-44(42,43)23-9-5-3-7-20(23)17-10-12-19(13-11-17)38-15-14-21-24(26(38)40)39(37-25(21)28(30,31)32)22-8-4-2-6-18(22)16-36-27(41)29(33,34)35/h2-13H,14-16H2,1H3,(H,36,41).

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

2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide has a molecular weight of 636.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 20760180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).