2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid

C31H29N7O4 — CID 71074054

About 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid

2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 71074054) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
• PubChem CID: 71074054
• Molecular Formula: C31H29N7O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
• SMILES: COc1cc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)ccc1C(=O)O
• InChI: InChI=1S/C31H29N7O4/c1-19-6-5-13-37(19)28-10-4-9-27(36-28)35-25-15-22(17-38-29(25)32-18-33-38)20-7-3-8-21(14-20)30(39)34-23-11-12-24(31(40)41)26(16-23)42-2/h3-4,7-12,14-19H,5-6,13H2,1-2H3,(H,34,39)(H,35,36)(H,40,41)
• InChIKey: BJFJGHUGPYDSGA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?

The IUPAC name of 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (CID 71074054) is 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.

What is the SMILES notation for 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?

The canonical SMILES for 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is COc1cc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)ccc1C(=O)O.

What is the InChIKey of 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?

The InChIKey is BJFJGHUGPYDSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-19-6-5-13-37(19)28-10-4-9-27(36-28)35-25-15-22(17-38-29(25)32-18-33-38)20-7-3-8-21(14-20)30(39)34-23-11-12-24(31(40)41)26(16-23)42-2/h3-4,7-12,14-19H,5-6,13H2,1-2H3,(H,34,39)(H,35,36)(H,40,41).

What are the key properties of 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?

2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 563.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 71074054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).