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

C30H24F3N7O2S — CID 123975140

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

6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 123975140) has the molecular formula C30H24F3N7O2S and a molecular weight of 603.63 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 123975140
• Molecular Formula: C30H24F3N7O2S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.17
• IUPAC Name: 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H24F3N7O2S/c1-18-25(26-14-15-35-40(26)23-10-6-21(34)7-11-23)17-39-28(27(18)19-4-3-5-20(16-19)30(31,32)33)37-29(38-39)36-22-8-12-24(13-9-22)43(2,41)42/h3-17H,34H2,1-2H3,(H,36,38)
• InChIKey: ICVVYJJVWAIRAY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 123975140) is 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

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

The canonical SMILES for 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is ICVVYJJVWAIRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O2S/c1-18-25(26-14-15-35-40(26)23-10-6-21(34)7-11-23)17-39-28(27(18)19-4-3-5-20(16-19)30(31,32)33)37-29(38-39)36-22-8-12-24(13-9-22)43(2,41)42/h3-17H,34H2,1-2H3,(H,36,38).

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

6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 603.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-N-(4-methylsulfonylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 123975140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).