6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid

C27H20ClF3N4O4 — CID 166147123

About 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 166147123) has the molecular formula C27H20ClF3N4O4 and a molecular weight of 556.93 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• PubChem CID: 166147123
• Molecular Formula: C27H20ClF3N4O4
• Molecular Weight: 556.93 g/mol
• Exact Mass: 556.11
• IUPAC Name: 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
• SMILES: Cc1cc(-c2cc(=O)c3cc(C(F)(F)F)cc(C(C)Nc4ccc(Cl)nc4C(=O)O)c3o2)cc2cn(C)nc12
• InChI: InChI=1S/C27H20ClF3N4O4/c1-12-6-14(7-15-11-35(3)34-23(12)15)21-10-20(36)18-9-16(27(29,30)31)8-17(25(18)39-21)13(2)32-19-4-5-22(28)33-24(19)26(37)38/h4-11,13,32H,1-3H3,(H,37,38)
• InChIKey: YDGDYPROAOMREJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.93
LogP ≤ 5	6.59
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-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 166147123) is 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1cc(-c2cc(=O)c3cc(C(F)(F)F)cc(C(C)Nc4ccc(Cl)nc4C(=O)O)c3o2)cc2cn(C)nc12.

What is the InChIKey of 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

The InChIKey is YDGDYPROAOMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O4/c1-12-6-14(7-15-11-35(3)34-23(12)15)21-10-20(36)18-9-16(27(29,30)31)8-17(25(18)39-21)13(2)32-19-4-5-22(28)33-24(19)26(37)38/h4-11,13,32H,1-3H3,(H,37,38).

What are the key properties of 6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?

6-chloro-3-[1-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 556.93 g/mol, XLogP of 6.59, 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-[2-(2,7-dimethylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166147123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).