2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one

C23H26F5N7O — CID 148995773

About 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one (PubChem CID 148995773) has the molecular formula C23H26F5N7O and a molecular weight of 511.50 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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one
• PubChem CID: 148995773
• Molecular Formula: C23H26F5N7O
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1cccc(C)n1
• InChI: InChI=1S/C23H26F5N7O/c1-13-7-22(24,25)12-35(17(13)9-32-19-11-31-18(10-33-19)23(26,27)28)21(36)20(29)15(8-30-3)16-6-4-5-14(2)34-16/h4-6,8,10-11,13,17H,7,9,12,29H2,1-3H3,(H,32,33)/b20-15?,30-8+
• InChIKey: KZGTWRNKVVXYIQ-YUCSREPZSA-N
• XLogP: 3.55
• TPSA: 109.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one (CID 148995773) is 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1)c1cccc(C)n1.

What is the InChIKey of 2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one?

The InChIKey is KZGTWRNKVVXYIQ-YUCSREPZSA-N. The full InChI is InChI=1S/C23H26F5N7O/c1-13-7-22(24,25)12-35(17(13)9-32-19-11-31-18(10-33-19)23(26,27)28)21(36)20(29)15(8-30-3)16-6-4-5-14(2)34-16/h4-6,8,10-11,13,17H,7,9,12,29H2,1-3H3,(H,32,33)/b20-15?,30-8+.

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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one?

2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one has a molecular weight of 511.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-methylimino-3-(6-methyl-2-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 148995773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).