3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide

C18H18F3N5O3S — CID 178088331

IUPAC3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESC=CS(=O)(=O)NC(=O)c1nc(-c2ccc(F)cc2)c(N2CCC(F)(F)CC2)nc1N
InChIInChI=1S/C18H18F3N5O3S/c1-2-30(28,29)25-17(27)14-15(22)24-16(26-9-7-18(20,21)8-10-26)13(23-14)11-3-5-12(19)6-4-11/h2-6H,1,7-10H2,(H2,22,24)(H,25,27)
InChIKeyHUVCMENHYCQWCD-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.30
Rot. Bonds5

About 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide

3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 178088331) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide
PubChem CID178088331
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESC=CS(=O)(=O)NC(=O)c1nc(-c2ccc(F)cc2)c(N2CCC(F)(F)CC2)nc1N
InChIInChI=1S/C18H18F3N5O3S/c1-2-30(28,29)25-17(27)14-15(22)24-16(26-9-7-18(20,21)8-10-26)13(23-14)11-3-5-12(19)6-4-11/h2-6H,1,7-10H2,(H2,22,24)(H,25,27)
InChIKeyHUVCMENHYCQWCD-UHFFFAOYSA-N
XLogP2.30
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)-3-methoxypyrazine-2-carboxamide
CID 178088252
4-cyano-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyridine-2-carboxamide
CID 178088421
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
N-ethenylsulfonyl-6-(4-fluorophenyl)-5-[(1-methylcyclopentyl)amino]pyrazine-2-carboxamide
CID 178088451
5-(3,3-difluoropyrrolidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 178087810
N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide
CID 143313718
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate
CID 178088219
5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 178088426
6-[[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155233706
5-(6-amino-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine
CID 70671706

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide (CID 178088331) is 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide is C=CS(=O)(=O)NC(=O)c1nc(-c2ccc(F)cc2)c(N2CCC(F)(F)CC2)nc1N.
What is the InChIKey of 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is HUVCMENHYCQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-2-30(28,29)25-17(27)14-15(22)24-16(26-9-7-18(20,21)8-10-26)13(23-14)11-3-5-12(19)6-4-11/h2-6H,1,7-10H2,(H2,22,24)(H,25,27).
What are the key properties of 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide?
3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4,4-difluoropiperidin-1-yl)-N-ethenylsulfonyl-6-(4-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 178088331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).