5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

C16H12F3N3O2 — CID 178088426

IUPAC5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(F)(F)C23CC3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12F3N3O2/c17-10-3-1-9(2-4-10)12-13(20-7-11(21-12)14(23)24)22-8-16(18,19)15(22)5-6-15/h1-4,7H,5-6,8H2,(H,23,24)
InChIKeyJPQOEQZZZQKPIQ-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.97
Rot. Bonds3

About 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (PubChem CID 178088426) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
PubChem CID178088426
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(F)(F)C23CC3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H12F3N3O2/c17-10-3-1-9(2-4-10)12-13(20-7-11(21-12)14(23)24)22-8-16(18,19)15(22)5-6-15/h1-4,7H,5-6,8H2,(H,23,24)
InChIKeyJPQOEQZZZQKPIQ-UHFFFAOYSA-N
XLogP2.97
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid with MolForge

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Related Compounds

N-ethenylsulfonyl-5-(6-fluoro-1-azaspiro[3.3]heptan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 178088402
N-ethenylsulfonyl-5-[(3S)-3-fluoro-1-azaspiro[3.3]heptan-1-yl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 178088449
6-(4-fluorophenyl)-5-[2-[(1S)-3-fluorospiro[3.3]heptan-1-yl]ethyl]pyrazine-2-carboxylic acid
CID 178088399
5-(3,3-difluoropyrrolidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 178087810
6-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyrazine-3-carboxylic acid
CID 166105311
2-(4-fluorophenyl)-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214965
2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 42669991
6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
2-amino-6-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 28799560
ethane;4-fluoro-5-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 169198239
(3S)-2-(4-fluorophenyl)-3-hydroxy-3-methylcyclopentene-1-carboxylic acid
CID 66973939
2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 95896523

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (CID 178088426) is 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CC(F)(F)C23CC3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The InChIKey is JPQOEQZZZQKPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-10-3-1-9(2-4-10)12-13(20-7-11(21-12)14(23)24)22-8-16(18,19)15(22)5-6-15/h1-4,7H,5-6,8H2,(H,23,24).
What are the key properties of 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 178088426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).