5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen

C26H33F4N5O — CID 176694594

About 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen

5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 176694594) has the molecular formula C26H33F4N5O and a molecular weight of 507.58 g/mol. Its IUPAC name is 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 176694594
• Molecular Formula: C26H33F4N5O
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.26
• IUPAC Name: 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen
• SMILES: Cc1c(C(=C/N)/C=N/C(F)F)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc(C(C)C)c1.[H][H]
• InChI: InChI=1S/C26H31F4N5O.H2/c1-16(2)18-6-4-7-20(12-18)34-24(36)22-17(3)21(19(13-31)14-33-25(27)28)15-32-23(22)35-10-5-8-26(29,30)9-11-35;/h4,6-7,12-16,25H,5,8-11,31H2,1-3H3,(H,34,36);1H/b19-13+,33-14+
• InChIKey: BCYNWPCMCYIOEJ-XNRQKXJHSA-N
• XLogP: 6.23
• TPSA: 83.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen (CID 176694594) is 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen is Cc1c(C(=C/N)/C=N/C(F)F)cnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc(C(C)C)c1.[H][H].

What is the InChIKey of 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is BCYNWPCMCYIOEJ-XNRQKXJHSA-N. The full InChI is InChI=1S/C26H31F4N5O.H2/c1-16(2)18-6-4-7-20(12-18)34-24(36)22-17(3)21(19(13-31)14-33-25(27)28)15-32-23(22)35-10-5-8-26(29,30)9-11-35;/h4,6-7,12-16,25H,5,8-11,31H2,1-3H3,(H,34,36);1H/b19-13+,33-14+;.

What are the key properties of 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen?

5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 507.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-propan-2-ylphenyl)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 176694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).