5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid

C17H17F2NO3 — CID 90041645

IUPAC5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H17F2NO3/c1-8(2)14-13(17(22)23)15(21)12(9(3)20-14)10-5-4-6-11(7-10)16(18)19/h4-8,16H,1-3H3,(H,20,21)(H,22,23)
InChIKeyZPMRPVHMCCZJCJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.11
Rot. Bonds4

About 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid

5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid (PubChem CID 90041645) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid
PubChem CID90041645
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1
InChIInChI=1S/C17H17F2NO3/c1-8(2)14-13(17(22)23)15(21)12(9(3)20-14)10-5-4-6-11(7-10)16(18)19/h4-8,16H,1-3H3,(H,20,21)(H,22,23)
InChIKeyZPMRPVHMCCZJCJ-UHFFFAOYSA-N
XLogP4.11
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-Dihydro-2,6-dimethyl-4-(2-trifluoromethyl-phenyl)-3,5-pyridinecarboxylic acid
CID 14955136
1,4-Dihydro-2,6-dimethyl-4-benzyl-3,5-pyridinedicarboxylic acid
CID 19009971
5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic Acid
CID 9998302
2,6-Dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18401849
5-Ethylsulfanyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856623
2,6-Dimethyl-5-propan-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856683
2,6-Dimethyl-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856732
5-Cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856741
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19988831
2,6-Diethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21422177
2,6-Diethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21422200
2,6-Dimethyl-5-propanoyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 21505692

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid (CID 90041645) is 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid is Cc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid?
The InChIKey is ZPMRPVHMCCZJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-8(2)14-13(17(22)23)15(21)12(9(3)20-14)10-5-4-6-11(7-10)16(18)19/h4-8,16H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid?
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid has a molecular weight of 321.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90041645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).