4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid

C38H28Cl2F4N6O8 — CID 167531396

IUPAC4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/2C19H14ClF2N3O4/c2*1-9-6-23-13(19(27)28)5-15(9)25-10(2)3-16(17(20)18(25)26)29-8-14-12(22)4-11(21)7-24-14/h2*3-7H,8H2,1-2H3,(H,27,28)
InChIKeyAACWKLIBGLYCIQ-UHFFFAOYSA-N
MW843.57 g/mol
LogP6.91
Rot. Bonds10

About 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid

4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid (PubChem CID 167531396) has the molecular formula C38H28Cl2F4N6O8 and a molecular weight of 843.57 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid
PubChem CID167531396
Molecular FormulaC38H28Cl2F4N6O8
Molecular Weight843.57 g/mol
Exact Mass842.13
IUPAC Name4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/2C19H14ClF2N3O4/c2*1-9-6-23-13(19(27)28)5-15(9)25-10(2)3-16(17(20)18(25)26)29-8-14-12(22)4-11(21)7-24-14/h2*3-7H,8H2,1-2H3,(H,27,28)
InChIKeyAACWKLIBGLYCIQ-UHFFFAOYSA-N
XLogP6.91
TPSA188.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.57
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid (CID 167531396) is 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid is Cc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.Cc1cnc(C(=O)O)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid?
The InChIKey is AACWKLIBGLYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14ClF2N3O4/c2*1-9-6-23-13(19(27)28)5-15(9)25-10(2)3-16(17(20)18(25)26)29-8-14-12(22)4-11(21)7-24-14/h2*3-7H,8H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid?
4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid has a molecular weight of 843.57 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 167531396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).