4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide

C30H30F2N4O5 — CID 168842787

About 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide

4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide (PubChem CID 168842787) has the molecular formula C30H30F2N4O5 and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
• PubChem CID: 168842787
• Molecular Formula: C30H30F2N4O5
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
• SMILES: CNCCCOc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC4CCC4)cc3F)c2cc1OC
• InChI: InChI=1S/C30H30F2N4O5/c1-33-9-4-12-39-28-16-24-20(15-27(28)38-2)25(8-11-35-24)41-29-22(31)13-18(14-23(29)32)36-30(37)21-17-34-10-7-26(21)40-19-5-3-6-19/h7-8,10-11,13-17,19,33H,3-6,9,12H2,1-2H3,(H,36,37)
• InChIKey: AMRSLYRNCWASQO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide?

The IUPAC name of 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide (CID 168842787) is 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide?

The canonical SMILES for 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide is CNCCCOc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC4CCC4)cc3F)c2cc1OC.

What is the InChIKey of 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide?

The InChIKey is AMRSLYRNCWASQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c1-33-9-4-12-39-28-16-24-20(15-27(28)38-2)25(8-11-35-24)41-29-22(31)13-18(14-23(29)32)36-30(37)21-17-34-10-7-26(21)40-19-5-3-6-19/h7-8,10-11,13-17,19,33H,3-6,9,12H2,1-2H3,(H,36,37).

What are the key properties of 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide?

4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 168842787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).