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

C28H20F3N7O3 — CID 73052872

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

4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73052872) has the molecular formula C28H20F3N7O3 and a molecular weight of 559.51 g/mol. Its IUPAC name is 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 73052872
• Molecular Formula: C28H20F3N7O3
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCC(=O)O)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H20F3N7O3/c1-16-21(22-11-12-33-38(22)20-7-5-17(14-32)6-8-20)15-37-26(35-27(36-37)34-23(39)9-10-24(40)41)25(16)18-3-2-4-19(13-18)28(29,30)31/h2-8,11-13,15H,9-10H2,1H3,(H,40,41)(H,34,36,39)
• InChIKey: DJCCSLSUAMUWJS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid (CID 73052872) is 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is DJCCSLSUAMUWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O3/c1-16-21(22-11-12-33-38(22)20-7-5-17(14-32)6-8-20)15-37-26(35-27(36-37)34-23(39)9-10-24(40)41)25(16)18-3-2-4-19(13-18)28(29,30)31/h2-8,11-13,15H,9-10H2,1H3,(H,40,41)(H,34,36,39).

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

4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 559.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).