4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide

C25H25F2N5O3 — CID 123426409

IUPAC4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide
SMILESCc1cc(F)cc(C(CO)NC(=O)c2ccc(-c3nc(C4CCC(=O)NC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H25F2N5O3/c1-13-6-16(8-17(26)7-13)21(12-33)32-25(35)18-4-2-14(9-19(18)27)23-24(28)30-11-20(31-23)15-3-5-22(34)29-10-15/h2,4,6-9,11,15,21,33H,3,5,10,12H2,1H3,(H2,28,30)(H,29,34)(H,32,35)
InChIKeyYGFLBPFGSMFWDV-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.77
Rot. Bonds6

About 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide

4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 123426409) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide
PubChem CID123426409
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide
SMILESCc1cc(F)cc(C(CO)NC(=O)c2ccc(-c3nc(C4CCC(=O)NC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H25F2N5O3/c1-13-6-16(8-17(26)7-13)21(12-33)32-25(35)18-4-2-14(9-19(18)27)23-24(28)30-11-20(31-23)15-3-5-22(34)29-10-15/h2,4,6-9,11,15,21,33H,3,5,10,12H2,1H3,(H2,28,30)(H,29,34)(H,32,35)
InChIKeyYGFLBPFGSMFWDV-UHFFFAOYSA-N
XLogP2.77
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)ethyl]benzamide
CID 134504059
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045407
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 159409085
4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118047002
4-[3-amino-6-[(1R)-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 129305145
4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 129279981
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045764
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118046027
4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 134504114
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide
CID 159704018
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 123783299

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide (CID 123426409) is 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide is Cc1cc(F)cc(C(CO)NC(=O)c2ccc(-c3nc(C4CCC(=O)NC4)cnc3N)cc2F)c1.
What is the InChIKey of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is YGFLBPFGSMFWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-13-6-16(8-17(26)7-13)21(12-33)32-25(35)18-4-2-14(9-19(18)27)23-24(28)30-11-20(31-23)15-3-5-22(34)29-10-15/h2,4,6-9,11,15,21,33H,3,5,10,12H2,1H3,(H2,28,30)(H,29,34)(H,32,35).
What are the key properties of 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 481.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 123426409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).