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

C25H18ClF3N2O4 — CID 166589396

IUPAC6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c(C(C)Nc3ccc(Cl)nc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=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)
InChIKeyLBAZFNMNNCSMEC-UHFFFAOYSA-N
MW502.88 g/mol
LogP6.71
Rot. Bonds5

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

6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 166589396) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
PubChem CID166589396
Molecular FormulaC25H18ClF3N2O4
Molecular Weight502.88 g/mol
Exact Mass502.09
IUPAC Name6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c(C(C)Nc3ccc(Cl)nc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=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)
InChIKeyLBAZFNMNNCSMEC-UHFFFAOYSA-N
XLogP6.71
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (CID 166589396) is 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is Cc1c(-c2ccccc2)oc2c(C(C)Nc3ccc(Cl)nc3C(=O)O)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
The InChIKey is LBAZFNMNNCSMEC-UHFFFAOYSA-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).
What are the key properties of 6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid?
6-chloro-3-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]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-[1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166589396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).