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

C25H19F3N2O4 — CID 166111046

IUPAC3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c([C@@H](C)Nc3cccnc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H19F3N2O4/c1-13-21(31)18-12-16(25(26,27)28)11-17(23(18)34-22(13)15-7-4-3-5-8-15)14(2)30-19-9-6-10-29-20(19)24(32)33/h3-12,14,30H,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyVCBJKXKZZKSXJF-CQSZACIVSA-N
MW468.43 g/mol
LogP6.05
Rot. Bonds5

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

3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166111046) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID166111046
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)oc2c([C@@H](C)Nc3cccnc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H19F3N2O4/c1-13-21(31)18-12-16(25(26,27)28)11-17(23(18)34-22(13)15-7-4-3-5-8-15)14(2)30-19-9-6-10-29-20(19)24(32)33/h3-12,14,30H,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyVCBJKXKZZKSXJF-CQSZACIVSA-N
XLogP6.05
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166111046) is 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 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 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)Nc3cccnc3C(=O)O)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is VCBJKXKZZKSXJF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-13-21(31)18-12-16(25(26,27)28)11-17(23(18)34-22(13)15-7-4-3-5-8-15)14(2)30-19-9-6-10-29-20(19)24(32)33/h3-12,14,30H,1-2H3,(H,32,33)/t14-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
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 468.43 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 166111046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).