(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine

C22H26F5N7O — CID 145351518

About (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine

(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine (PubChem CID 145351518) has the molecular formula C22H26F5N7O and a molecular weight of 499.49 g/mol. Its IUPAC name is (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine.

Molecular Properties

• Compound Name: (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine
• PubChem CID: 145351518
• Molecular Formula: C22H26F5N7O
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.21
• IUPAC Name: (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine
• SMILES: Cc1ccc(N)c(C(=O)N2CC(F)(F)CC(C)C2CNc2ccc(C(F)(F)F)cn2)n1.[H]/N=C/C=N/[H]
• InChI: InChI=1S/C20H22F5N5O.C2H4N2/c1-11-7-19(21,22)10-30(18(31)17-14(26)5-3-12(2)29-17)15(11)9-28-16-6-4-13(8-27-16)20(23,24)25;3-1-2-4/h3-6,8,11,15H,7,9-10,26H2,1-2H3,(H,27,28);1-4H/b;3-1+,4-2+
• InChIKey: MIKJVDHAPARCIP-BZGZIVBQSA-N
• XLogP: 4.27
• TPSA: 131.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine?

The IUPAC name of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine (CID 145351518) is (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine.

What is the SMILES notation for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine?

The canonical SMILES for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine is Cc1ccc(N)c(C(=O)N2CC(F)(F)CC(C)C2CNc2ccc(C(F)(F)F)cn2)n1.[H]/N=C/C=N/[H].

What is the InChIKey of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine?

The InChIKey is MIKJVDHAPARCIP-BZGZIVBQSA-N. The full InChI is InChI=1S/C20H22F5N5O.C2H4N2/c1-11-7-19(21,22)10-30(18(31)17-14(26)5-3-12(2)29-17)15(11)9-28-16-6-4-13(8-27-16)20(23,24)25;3-1-2-4/h3-6,8,11,15H,7,9-10,26H2,1-2H3,(H,27,28);1-4H/b;3-1+,4-2+.

What are the key properties of (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine?

(3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine has a molecular weight of 499.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-6-methyl-2-pyridinyl)-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;ethane-1,2-diimine is sourced from PubChem (CID 145351518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).