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

C23H24F6N6O — CID 174004432

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

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one (PubChem CID 174004432) has the molecular formula C23H24F6N6O and a molecular weight of 514.47 g/mol. Its IUPAC name is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one
• PubChem CID: 174004432
• Molecular Formula: C23H24F6N6O
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1ccc(F)cc1
• InChI: InChI=1S/C23H24F6N6O/c1-13-7-22(25,26)12-35(17(13)9-33-19-11-32-18(10-34-19)23(27,28)29)21(36)20(30)16(8-31-2)14-3-5-15(24)6-4-14/h3-6,8,10-11,13,17H,7,9,12,30H2,1-2H3,(H,33,34)/b20-16?,31-8+
• InChIKey: XWGBHGNXQBOFRF-NOXMDGJXSA-N
• XLogP: 3.99
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one?

The IUPAC name of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one (CID 174004432) is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one.

What is the SMILES notation for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one?

The canonical SMILES for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1ccc(F)cc1.

What is the InChIKey of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one?

The InChIKey is XWGBHGNXQBOFRF-NOXMDGJXSA-N. The full InChI is InChI=1S/C23H24F6N6O/c1-13-7-22(25,26)12-35(17(13)9-33-19-11-32-18(10-34-19)23(27,28)29)21(36)20(30)16(8-31-2)14-3-5-15(24)6-4-14/h3-6,8,10-11,13,17H,7,9,12,30H2,1-2H3,(H,33,34)/b20-16?,31-8+.

What are the key properties of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one?

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one has a molecular weight of 514.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 174004432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).