tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate

C17H14ClF5N2O2 — CID 175888722

IUPACtert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(F)F
InChIInChI=1S/C17H14ClF5N2O2/c1-17(2,3)27-16(26)13-12(15(22)23)25-9(6-24-13)10-7(14(20)21)4-5-8(18)11(10)19/h4-6,14-15H,1-3H3
InChIKeyDZXLTBUEZAUEAY-UHFFFAOYSA-N
MW408.75 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate

tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate (PubChem CID 175888722) has the molecular formula C17H14ClF5N2O2 and a molecular weight of 408.75 g/mol. Its IUPAC name is tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate
PubChem CID175888722
Molecular FormulaC17H14ClF5N2O2
Molecular Weight408.75 g/mol
Exact Mass408.07
IUPAC Nametert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(F)F
InChIInChI=1S/C17H14ClF5N2O2/c1-17(2,3)27-16(26)13-12(15(22)23)25-9(6-24-13)10-7(14(20)21)4-5-8(18)11(10)19/h4-6,14-15H,1-3H3
InChIKeyDZXLTBUEZAUEAY-UHFFFAOYSA-N
XLogP5.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.75
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(dimethylamino)pyrazine-2-carboxylic acid
CID 170542884
CID 162520155
CID 162520155
4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrimidine
CID 150273682
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
CID 163275997
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
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
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-(2-methylsulfonylpyrimidin-5-yl)ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 170542817
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
CID 142721064
tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
CID 174491189
tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
CID 123916563
methyl 3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 130104314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate (CID 175888722) is tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(F)F.
What is the InChIKey of tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate?
The InChIKey is DZXLTBUEZAUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF5N2O2/c1-17(2,3)27-16(26)13-12(15(22)23)25-9(6-24-13)10-7(14(20)21)4-5-8(18)11(10)19/h4-6,14-15H,1-3H3.
What are the key properties of tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate?
tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate has a molecular weight of 408.75 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(difluoromethyl)pyrazine-2-carboxylate is sourced from PubChem (CID 175888722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).