5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid

C12H12ClF3N2O2 — CID 169123746

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1c(N2CCCC(F)(F)CC2)ncc(Cl)c1F
InChIInChI=1S/C12H12ClF3N2O2/c13-7-6-17-10(8(9(7)14)11(19)20)18-4-1-2-12(15,16)3-5-18/h6H,1-5H2,(H,19,20)
InChIKeyUNYFEOXUISLVHH-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.20
Rot. Bonds2

About 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid

5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid (PubChem CID 169123746) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
PubChem CID169123746
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
SMILESO=C(O)c1c(N2CCCC(F)(F)CC2)ncc(Cl)c1F
InChIInChI=1S/C12H12ClF3N2O2/c13-7-6-17-10(8(9(7)14)11(19)20)18-4-1-2-12(15,16)3-5-18/h6H,1-5H2,(H,19,20)
InChIKeyUNYFEOXUISLVHH-UHFFFAOYSA-N
XLogP3.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
2-(4,4-difluoroazepan-1-yl)-5-(fluoromethyl)-4-methylpyridine-3-carboxamide
CID 176694729
1-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-3-pyridinyl]ethanone
CID 176694344
[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
CID 169123878
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-imidazole-2-carboxylic acid
CID 162444308
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2,5-dichloro-3-fluoropyridine-4-carboxylic acid
CID 11009178
[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169248995
6-(4,4-difluoropiperidin-1-yl)-5-fluoropyridine-3-carbohydrazide
CID 162444317
2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]acetic acid
CID 162705309

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid (CID 169123746) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid is O=C(O)c1c(N2CCCC(F)(F)CC2)ncc(Cl)c1F.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid?
The InChIKey is UNYFEOXUISLVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-7-6-17-10(8(9(7)14)11(19)20)18-4-1-2-12(15,16)3-5-18/h6H,1-5H2,(H,19,20).
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid?
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid has a molecular weight of 308.69 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 169123746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).