6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

C27H23ClN4O4 — CID 166147331

About 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 166147331) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• PubChem CID: 166147331
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H23ClN4O4/c1-13-9-18(15(3)29-21-7-8-22(28)30-23(21)27(34)35)26-19(10-13)24(33)14(2)25(36-26)16-5-6-20-17(11-16)12-32(4)31-20/h5-12,15,29H,1-4H3,(H,34,35)
• InChIKey: LKFVAFCWCDXUHY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 166147331) is 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The InChIKey is LKFVAFCWCDXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-13-9-18(15(3)29-21-7-8-22(28)30-23(21)27(34)35)26-19(10-13)24(33)14(2)25(36-26)16-5-6-20-17(11-16)12-32(4)31-20/h5-12,15,29H,1-4H3,(H,34,35).

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 502.96 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).