3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

C16H15F3N4O2 — CID 178088251

IUPAC3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESNc1nc(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C16H15F3N4O2/c17-10-3-1-9(2-4-10)11-14(22-13(20)12(21-11)15(24)25)23-7-5-16(18,19)6-8-23/h1-4H,5-8H2,(H2,20,22)(H,24,25)
InChIKeyWHJBYJHTNIOOLH-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.80
Rot. Bonds3

About 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (PubChem CID 178088251) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
PubChem CID178088251
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESNc1nc(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C16H15F3N4O2/c17-10-3-1-9(2-4-10)11-14(22-13(20)12(21-11)15(24)25)23-7-5-16(18,19)6-8-23/h1-4H,5-8H2,(H2,20,22)(H,24,25)
InChIKeyWHJBYJHTNIOOLH-UHFFFAOYSA-N
XLogP2.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CID 390820
3-(4-Fluoro-benzylamino)-quinoxaline-2-carboxylic acid
CID 387373
3-[(3-Fluorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CID 493576
3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide
CID 177376670
3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 177376674
3-[(3,4-Difluorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
CID 129905262
3-Amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 59852392
3-Amino-6-(3-fluorophenyl)pyrazine-2-carboxylic acid
CID 59852410
2-[(4-Fluorobenzyl)amino]pyrazine-3-carboxylic acid
CID 62711121
6-(4-Fluoro-phenyl)-5-piperidin-1-yl-pyrazine-2-carboxylic acid
CID 67504923
6-(4-Chlorophenyl)-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylic acid
CID 67504963
5-[Methyl(3-methylbutyl)amino]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 67504975

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (CID 178088251) is 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is Nc1nc(N2CCC(F)(F)CC2)c(-c2ccc(F)cc2)nc1C(=O)O.
What is the InChIKey of 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The InChIKey is WHJBYJHTNIOOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-10-3-1-9(2-4-10)11-14(22-13(20)12(21-11)15(24)25)23-7-5-16(18,19)6-8-23/h1-4H,5-8H2,(H2,20,22)(H,24,25).
What are the key properties of 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 178088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).