3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid

C23H17F3N4O3 — CID 162688588

IUPAC3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
SMILESN#Cc1ccc(-c2cccc(Nc3ncc(C4CC4)nc3C(=O)O)c2OCC(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)12-33-20-16(14-6-4-13(10-27)5-7-14)2-1-3-17(20)30-21-19(22(31)32)29-18(11-28-21)15-8-9-15/h1-7,11,15H,8-9,12H2,(H,28,30)(H,31,32)
InChIKeyNQWSEXTXTDMKSX-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.28
Rot. Bonds7

About 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid

3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid (PubChem CID 162688588) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
PubChem CID162688588
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
SMILESN#Cc1ccc(-c2cccc(Nc3ncc(C4CC4)nc3C(=O)O)c2OCC(F)(F)F)cc1
InChIInChI=1S/C23H17F3N4O3/c24-23(25,26)12-33-20-16(14-6-4-13(10-27)5-7-14)2-1-3-17(20)30-21-19(22(31)32)29-18(11-28-21)15-8-9-15/h1-7,11,15H,8-9,12H2,(H,28,30)(H,31,32)
InChIKeyNQWSEXTXTDMKSX-UHFFFAOYSA-N
XLogP5.28
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
CID 175526003
methyl 6-cyclopropyl-3-[2-ethoxy-3-(oxan-4-yl)anilino]pyrazine-2-carboxylate
CID 170182461
3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
CID 21058882
1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
2-(4-cyanophenyl)benzoic acid
CID 2757952
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870740
1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea
CID 126518445
N-(5-cyano-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 71974502
3-cyano-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 38562779

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid?
The IUPAC name of 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid (CID 162688588) is 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid is N#Cc1ccc(-c2cccc(Nc3ncc(C4CC4)nc3C(=O)O)c2OCC(F)(F)F)cc1.
What is the InChIKey of 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid?
The InChIKey is NQWSEXTXTDMKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c24-23(25,26)12-33-20-16(14-6-4-13(10-27)5-7-14)2-1-3-17(20)30-21-19(22(31)32)29-18(11-28-21)15-8-9-15/h1-7,11,15H,8-9,12H2,(H,28,30)(H,31,32).
What are the key properties of 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid?
3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid has a molecular weight of 454.41 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid is sourced from PubChem (CID 162688588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).