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

C18H17F2NO3 — CID 90041692

IUPAC2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C2CCC2)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1
InChIInChI=1S/C18H17F2NO3/c1-9-13(11-6-3-7-12(8-11)17(19)20)16(22)14(18(23)24)15(21-9)10-4-2-5-10/h3,6-8,10,17H,2,4-5H2,1H3,(H,21,22)(H,23,24)
InChIKeyOLCTZBAOPPARHE-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.25
Rot. Bonds4

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

2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 90041692) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
PubChem CID90041692
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C2CCC2)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1
InChIInChI=1S/C18H17F2NO3/c1-9-13(11-6-3-7-12(8-11)17(19)20)16(22)14(18(23)24)15(21-9)10-4-2-5-10/h3,6-8,10,17H,2,4-5H2,1H3,(H,21,22)(H,23,24)
InChIKeyOLCTZBAOPPARHE-UHFFFAOYSA-N
XLogP4.25
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid (CID 90041692) is 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is Cc1[nH]c(C2CCC2)c(C(=O)O)c(=O)c1-c1cccc(C(F)F)c1.
What is the InChIKey of 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is OLCTZBAOPPARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-9-13(11-6-3-7-12(8-11)17(19)20)16(22)14(18(23)24)15(21-9)10-4-2-5-10/h3,6-8,10,17H,2,4-5H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid?
2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90041692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).