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;hydrochloride

C31H30ClN7O4 — CID 71074053

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;hydrochloride

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;hydrochloride (PubChem CID 71074053) has the molecular formula C31H30ClN7O4 and a molecular weight of 600.08 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;hydrochloride.

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;hydrochloride
• PubChem CID: 71074053
• Molecular Formula: C31H30ClN7O4
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.20
• 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;hydrochloride
• SMILES: COc1cc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)ccc1C(=O)O.Cl
• InChI: InChI=1S/C31H29N7O4.ClH/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);1H
• InChIKey: SGBWJWSLZBNYJR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	5.90
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;hydrochloride?

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;hydrochloride (CID 71074053) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is COc1cc(NC(=O)c2cccc(-c3cc(Nc4cccc(N5CCCC5C)n4)c4ncnn4c3)c2)ccc1C(=O)O.Cl.

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;hydrochloride?

The InChIKey is SGBWJWSLZBNYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4.ClH/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);1H.

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;hydrochloride?

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;hydrochloride has a molecular weight of 600.08 g/mol, XLogP of 5.90, 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;hydrochloride is sourced from PubChem (CID 71074053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).