5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

C24H19F6N3O3 — CID 87749698

IUPAC5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C24H19F6N3O3/c1-13-7-16(9-19(33-13)21(34)32-11-14-3-2-4-17(25)8-14)23(26,27)6-5-15-12-31-20(22(35)36)10-18(15)24(28,29)30/h2-4,7-10,12H,5-6,11H2,1H3,(H,32,34)(H,35,36)
InChIKeyGLOQFKPQVUZLLL-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.30
Rot. Bonds8

About 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid

5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 87749698) has the molecular formula C24H19F6N3O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID87749698
Molecular FormulaC24H19F6N3O3
Molecular Weight511.42 g/mol
Exact Mass511.13
IUPAC Name5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C24H19F6N3O3/c1-13-7-16(9-19(33-13)21(34)32-11-14-3-2-4-17(25)8-14)23(26,27)6-5-15-12-31-20(22(35)36)10-18(15)24(28,29)30/h2-4,7-10,12H,5-6,11H2,1H3,(H,32,34)(H,35,36)
InChIKeyGLOQFKPQVUZLLL-UHFFFAOYSA-N
XLogP5.30
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
N-[2-[(3S)-3-[[4-hydroxy-4-(4-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11214277
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
N-[2-((3S)-3-{[4-Hydroxy-4-(5-pyrazin-2-ylpyridin-2-yl)cyclohexyl]amino}pyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11421712
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
N-[2-[(3S)-3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11752457
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
6-(2,6-difluorophenyl)-5-fluoro-N-(4-(3-hydroxy-5-methylcyclohex-1-enyl)pyridin-3-yl)picolinamide
CID 46178775
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-
CID 3042842
5-phenylpyridine-2-carboxylic Acid
CID 2762870
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid;hydrochloride
CID 44571946

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 87749698) is 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is GLOQFKPQVUZLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O3/c1-13-7-16(9-19(33-13)21(34)32-11-14-3-2-4-17(25)8-14)23(26,27)6-5-15-12-31-20(22(35)36)10-18(15)24(28,29)30/h2-4,7-10,12H,5-6,11H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 511.42 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 87749698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).