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

C35H43F4N5O5 — CID 163199820

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

N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199820) has the molecular formula C35H43F4N5O5 and a molecular weight of 689.75 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-oxo-4-(trifluoromethyl)-3H-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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199820
• Molecular Formula: C35H43F4N5O5
• Molecular Weight: 689.75 g/mol
• Exact Mass: 689.32
• IUPAC Name: N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: COCOc1cc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c2)cc1C(=O)NC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C35H43F4N5O5/c1-33(2,3)19-34(4,5)42-32(47)23-15-22(26(36)17-29(23)49-20-48-7)21-8-9-28(44-12-10-43(6)11-13-44)27(14-21)41-31(46)24-18-40-30(45)16-25(24)35(37,38)39/h8-9,14-18,24H,10-13,19-20H2,1-7H3,(H,41,46)(H,42,47)
• InChIKey: IYWBGLCRCZLJTQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 112.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.75
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
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-oxo-4-(trifluoromethyl)-3H-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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199820) is N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-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-oxo-4-(trifluoromethyl)-3H-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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is COCOc1cc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c2)cc1C(=O)NC(C)(C)CC(C)(C)C.

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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is IYWBGLCRCZLJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F4N5O5/c1-33(2,3)19-34(4,5)42-32(47)23-15-22(26(36)17-29(23)49-20-48-7)21-8-9-28(44-12-10-43(6)11-13-44)27(14-21)41-31(46)24-18-40-30(45)16-25(24)35(37,38)39/h8-9,14-18,24H,10-13,19-20H2,1-7H3,(H,41,46)(H,42,47).

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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[2-fluoro-4-(methoxymethoxy)-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 689.75 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 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-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).