N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide

C27H27F2N5O4 — CID 169045753

About N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide

N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide (PubChem CID 169045753) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide
• PubChem CID: 169045753
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide
• SMILES: CNCCCOc1cc2nccc(Nc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1CO
• InChI: InChI=1S/C27H27F2N5O4/c1-30-6-3-9-38-25-13-23-18(10-16(25)15-35)22(4-8-32-23)34-26-20(28)11-17(12-21(26)29)33-27(36)19-14-31-7-5-24(19)37-2/h4-5,7-8,10-14,30,35H,3,6,9,15H2,1-2H3,(H,32,34)(H,33,36)
• InChIKey: FLDSVODLRNYNSG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide?

The IUPAC name of N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide (CID 169045753) is N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide?

The canonical SMILES for N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide is CNCCCOc1cc2nccc(Nc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1CO.

What is the InChIKey of N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide?

The InChIKey is FLDSVODLRNYNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-30-6-3-9-38-25-13-23-18(10-16(25)15-35)22(4-8-32-23)34-26-20(28)11-17(12-21(26)29)33-27(36)19-14-31-7-5-24(19)37-2/h4-5,7-8,10-14,30,35H,3,6,9,15H2,1-2H3,(H,32,34)(H,33,36).

What are the key properties of N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide?

N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide is sourced from PubChem (CID 169045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).