2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one

C23H25F5N6O — CID 174004247

IUPAC2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1cnc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C23H25F5N6O/c1-14-8-22(24,25)13-34(17(14)10-32-19-12-31-18(11-33-19)23(26,27)28)21(35)20(29)16(9-30-2)15-6-4-3-5-7-15/h3-7,9,11-12,14,17H,8,10,13,29H2,1-2H3,(H,32,33)/b20-16?,30-9+/t14-,17?/m1/s1
InChIKeyVPJFQSNKRTYZDL-OYUPSNCLSA-N
MW496.48 g/mol
LogP3.85
Rot. Bonds6

About 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one

2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one (PubChem CID 174004247) has the molecular formula C23H25F5N6O and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
PubChem CID174004247
Molecular FormulaC23H25F5N6O
Molecular Weight496.48 g/mol
Exact Mass496.20
IUPAC Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
SMILESC/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1cnc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C23H25F5N6O/c1-14-8-22(24,25)13-34(17(14)10-32-19-12-31-18(11-33-19)23(26,27)28)21(35)20(29)16(9-30-2)15-6-4-3-5-7-15/h3-7,9,11-12,14,17H,8,10,13,29H2,1-2H3,(H,32,33)/b20-16?,30-9+/t14-,17?/m1/s1
InChIKeyVPJFQSNKRTYZDL-OYUPSNCLSA-N
XLogP3.85
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?
The IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one (CID 174004247) is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?
The canonical SMILES for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1cnc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?
The InChIKey is VPJFQSNKRTYZDL-OYUPSNCLSA-N. The full InChI is InChI=1S/C23H25F5N6O/c1-14-8-22(24,25)13-34(17(14)10-32-19-12-31-18(11-33-19)23(26,27)28)21(35)20(29)16(9-30-2)15-6-4-3-5-7-15/h3-7,9,11-12,14,17H,8,10,13,29H2,1-2H3,(H,32,33)/b20-16?,30-9+/t14-,17?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one?
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one has a molecular weight of 496.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one is sourced from PubChem (CID 174004247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).