2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H23N3O4 — CID 166146863

About 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166146863) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166146863
• Molecular Formula: C27H23N3O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.17
• IUPAC Name: 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc4cc(C)nn4c3)cc(=O)c2c1
• InChI: InChI=1S/C27H23N3O4/c1-15-10-21(17(3)28-23-7-5-4-6-20(23)27(32)33)26-22(11-15)24(31)13-25(34-26)18-8-9-19-12-16(2)29-30(19)14-18/h4-14,17,28H,1-3H3,(H,32,33)
• InChIKey: ABUQNOWSDKATRJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 96.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166146863) is 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3ccc4cc(C)nn4c3)cc(=O)c2c1.

What is the InChIKey of 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is ABUQNOWSDKATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-15-10-21(17(3)28-23-7-5-4-6-20(23)27(32)33)26-22(11-15)24(31)13-25(34-26)18-8-9-19-12-16(2)29-30(19)14-18/h4-14,17,28H,1-3H3,(H,32,33).

What are the key properties of 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166146863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).