N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide

C35H43FN6O4 — CID 139555511

About N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide

N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (PubChem CID 139555511) has the molecular formula C35H43FN6O4 and a molecular weight of 630.77 g/mol. Its IUPAC name is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
• PubChem CID: 139555511
• Molecular Formula: C35H43FN6O4
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.33
• IUPAC Name: N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C35H43FN6O4/c1-41-23-27(35(43)39-24-10-5-3-6-11-24)34(40-41)38-25-12-13-31(28(36)20-25)46-30-14-15-37-29-22-33(32(44-2)21-26(29)30)45-19-9-18-42-16-7-4-8-17-42/h12-15,20-24H,3-11,16-19H2,1-2H3,(H,38,40)(H,39,43)
• InChIKey: IWCJSZNTVTVXGA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (CID 139555511) is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?

The InChIKey is IWCJSZNTVTVXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O4/c1-41-23-27(35(43)39-24-10-5-3-6-11-24)34(40-41)38-25-12-13-31(28(36)20-25)46-30-14-15-37-29-22-33(32(44-2)21-26(29)30)45-19-9-18-42-16-7-4-8-17-42/h12-15,20-24H,3-11,16-19H2,1-2H3,(H,38,40)(H,39,43).

What are the key properties of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?

N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide has a molecular weight of 630.77 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139555511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).