N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide

C32H22F3N7O3S — CID 73051753

About N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide

N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide (PubChem CID 73051753) has the molecular formula C32H22F3N7O3S and a molecular weight of 641.64 g/mol. Its IUPAC name is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide
• PubChem CID: 73051753
• Molecular Formula: C32H22F3N7O3S
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.15
• IUPAC Name: N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H22F3N7O3S/c1-19-26(27-14-15-37-42(27)24-10-6-20(17-36)7-11-24)18-41-29(28(19)22-4-3-5-23(16-22)32(33,34)35)38-31(40-41)39-30(43)21-8-12-25(13-9-21)46(2,44)45/h3-16,18H,1-2H3,(H,39,40,43)
• InChIKey: ZEERGHUICHJEOJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide?

The IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide (CID 73051753) is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide.

What is the SMILES notation for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide?

The canonical SMILES for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide?

The InChIKey is ZEERGHUICHJEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N7O3S/c1-19-26(27-14-15-37-42(27)24-10-6-20(17-36)7-11-24)18-41-29(28(19)22-4-3-5-23(16-22)32(33,34)35)38-31(40-41)39-30(43)21-8-12-25(13-9-21)46(2,44)45/h3-16,18H,1-2H3,(H,39,40,43).

What are the key properties of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide?

N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide has a molecular weight of 641.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 73051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).