3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal

C21H25FN4O2 — CID 146251980

IUPAC3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
SMILESC=C(N)C1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H25FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,12,14,17H,1-3,8-11,13,23H2
InChIKeyLMSQYLYLYSDSAJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.25
Rot. Bonds7

About 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal

3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (PubChem CID 146251980) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
PubChem CID146251980
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
SMILESC=C(N)C1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H25FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,12,14,17H,1-3,8-11,13,23H2
InChIKeyLMSQYLYLYSDSAJ-UHFFFAOYSA-N
XLogP2.25
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-3-yl]acetamide
CID 45501250
3-[(1-benzylpiperidin-4-yl)amino]-1H-pyrazin-2-one
CID 59830278
2-[ethyl-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 47010863
3-Piperazin-1-yl-1-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-one
CID 10245675
2-(3-amino-6-methyl-2-oxopyrazin-1-yl)-N-[1-(3-fluorophenyl)propyl]acetamide
CID 20641801
N-[[6-amino-5-[3-[2-(3-fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-2-methyl-3-methylidene-2H-pyridin-4-yl]methyl]formamide
CID 57148022
(2R)-N-[4-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-methylbutanamide
CID 58581539
(2S)-N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 58581595
N-[5-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 67317864
(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 68806558
1-[2-[6-Oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide
CID 129198198
1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
CID 134468759

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal (CID 146251980) is 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal is C=C(N)C1CCN(c2nc(CCC=O)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
The InChIKey is LMSQYLYLYSDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-15(23)17-8-10-25(11-9-17)20-21(28)26(14-19(24-20)3-2-12-27)13-16-4-6-18(22)7-5-16/h4-7,12,14,17H,1-3,8-11,13,23H2.
What are the key properties of 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal?
3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal has a molecular weight of 384.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1-aminoethenyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146251980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).