6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H18ClF3N2O4 — CID 166111505

About 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166111505) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 166111505
• Molecular Formula: C25H18ClF3N2O4
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.09
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccccc2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C25H18ClF3N2O4/c1-12-21(32)17-11-15(25(27,28)29)10-16(23(17)35-22(12)14-6-4-3-5-7-14)13(2)30-18-8-9-19(26)31-20(18)24(33)34/h3-11,13,30H,1-2H3,(H,33,34)/t13-/m1/s1
• InChIKey: LBAZFNMNNCSMEC-CYBMUJFWSA-N
• XLogP: 6.71
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166111505) is 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1c(-c2ccccc2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C(F)(F)F)cc2c1=O.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is LBAZFNMNNCSMEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4/c1-12-21(32)17-11-15(25(27,28)29)10-16(23(17)35-22(12)14-6-4-3-5-7-14)13(2)30-18-8-9-19(26)31-20(18)24(33)34/h3-11,13,30H,1-2H3,(H,33,34)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 502.88 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).