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

C27H22N6O5 — CID 71074152

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

4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 71074152) has the molecular formula C27H22N6O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
• PubChem CID: 71074152
• Molecular Formula: C27H22N6O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
• SMILES: COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)nc1OC
• InChI: InChI=1S/C27H22N6O5/c1-37-22-10-11-23(32-26(22)38-2)31-21-13-19(14-33-24(21)28-15-29-33)17-4-3-5-18(12-17)25(34)30-20-8-6-16(7-9-20)27(35)36/h3-15H,1-2H3,(H,30,34)(H,31,32)(H,35,36)
• InChIKey: NOZNKSUEYWOQKL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 139.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (CID 71074152) is 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is COc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)nc1OC.

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

The InChIKey is NOZNKSUEYWOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O5/c1-37-22-10-11-23(32-26(22)38-2)31-21-13-19(14-33-24(21)28-15-29-33)17-4-3-5-18(12-17)25(34)30-20-8-6-16(7-9-20)27(35)36/h3-15H,1-2H3,(H,30,34)(H,31,32)(H,35,36).

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

4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 510.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 71074152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).