6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid

C14H11ClF3N3O2 — CID 170542884

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid
SMILESCN(C)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)O
InChIInChI=1S/C14H11ClF3N3O2/c1-21(2)13-11(14(22)23)20-8(5-19-13)9-6(12(17)18)3-4-7(15)10(9)16/h3-5,12H,1-2H3,(H,22,23)
InChIKeyDXUBEIKAFAOEHO-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.64
Rot. Bonds4

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid (PubChem CID 170542884) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid
PubChem CID170542884
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid
SMILESCN(C)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)O
InChIInChI=1S/C14H11ClF3N3O2/c1-21(2)13-11(14(22)23)20-8(5-19-13)9-6(12(17)18)3-4-7(15)10(9)16/h3-5,12H,1-2H3,(H,22,23)
InChIKeyDXUBEIKAFAOEHO-UHFFFAOYSA-N
XLogP3.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate
CID 175888722
6-chloro-3-(dimethylamino)pyrazine-2-carboxylic acid
CID 86037536
CID 162520155
CID 162520155
4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrimidine
CID 150273682
3-chloro-6-(4-chloro-2,3-difluorophenyl)pyridine-2-carboxylic acid
CID 142574457
3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate
CID 162205619
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[5-chloro-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520227
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898700
5-(difluoromethyl)-3,4-difluoropyridine-2-carboxylic acid
CID 130099870
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679582
N-[1-amino-3-[1-[2-methyl-4-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]phenyl]ethylimino]prop-1-en-2-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
CID 162520046
3-fluoro-6-(2,4,6-trichlorophenyl)pyridine-2-carboxylic acid
CID 133090327

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid (CID 170542884) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid is CN(C)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)O.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid?
The InChIKey is DXUBEIKAFAOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-21(2)13-11(14(22)23)20-8(5-19-13)9-6(12(17)18)3-4-7(15)10(9)16/h3-5,12H,1-2H3,(H,22,23).
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid has a molecular weight of 345.71 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 170542884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).