N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C36H45F4N5O4 — CID 158448605

About N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 158448605) has the molecular formula C36H45F4N5O4 and a molecular weight of 687.78 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 158448605
• Molecular Formula: C36H45F4N5O4
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.34
• IUPAC Name: N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCOC)cc3F)ccc2N2CCN(C)CC2)=CN1
• InChI: InChI=1S/C36H45F4N5O4/c1-22-15-27(36(38,39)40)26(19-41-22)32(46)42-29-16-23(9-10-30(29)45-13-11-44(7)12-14-45)24-17-25(31(18-28(24)37)49-21-48-8)33(47)43-35(5,6)20-34(2,3)4/h9-10,15-19,41H,1,11-14,20-21H2,2-8H3,(H,42,46)(H,43,47)
• InChIKey: PWNPFSNBUYJHTE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 158448605) is N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCOC)cc3F)ccc2N2CCN(C)CC2)=CN1.

What is the InChIKey of N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is PWNPFSNBUYJHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F4N5O4/c1-22-15-27(36(38,39)40)26(19-41-22)32(46)42-29-16-23(9-10-30(29)45-13-11-44(7)12-14-45)24-17-25(31(18-28(24)37)49-21-48-8)33(47)43-35(5,6)20-34(2,3)4/h9-10,15-19,41H,1,11-14,20-21H2,2-8H3,(H,42,46)(H,43,47).

What are the key properties of N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 687.78 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 158448605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).