1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol

C26H24F3N7O — CID 123273872

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

1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol (PubChem CID 123273872) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol
• PubChem CID: 123273872
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol
• SMILES: Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(NCC(C)O)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F3N7O/c1-15(37)13-31-25-33-24-23(17-4-3-5-18(12-17)26(27,28)29)16(2)21(14-35(24)34-25)22-10-11-32-36(22)20-8-6-19(30)7-9-20/h3-12,14-15,37H,13,30H2,1-2H3,(H,31,34)
• InChIKey: NGINBLPYAXALQI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 106.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol?

The IUPAC name of 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol (CID 123273872) is 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol.

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

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

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

The InChIKey is NGINBLPYAXALQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-15(37)13-31-25-33-24-23(17-4-3-5-18(12-17)26(27,28)29)16(2)21(14-35(24)34-25)22-10-11-32-36(22)20-8-6-19(30)7-9-20/h3-12,14-15,37H,13,30H2,1-2H3,(H,31,34).

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

1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol has a molecular weight of 507.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 123273872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).