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

C35H44FN7O4 — CID 139533558

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

N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (PubChem CID 139533558) has the molecular formula C35H44FN7O4 and a molecular weight of 645.78 g/mol. Its IUPAC name is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
• PubChem CID: 139533558
• Molecular Formula: C35H44FN7O4
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.34
• IUPAC Name: N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C35H44FN7O4/c1-41-15-17-43(18-16-41)14-7-19-46-33-22-29-26(21-32(33)45-3)30(12-13-37-29)47-31-11-10-25(20-28(31)36)38-34-27(23-42(2)40-34)35(44)39-24-8-5-4-6-9-24/h10-13,20-24H,4-9,14-19H2,1-3H3,(H,38,40)(H,39,44)
• InChIKey: TYHIYEIPLJESCW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide (CID 139533558) is N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide.

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

The canonical SMILES for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is TYHIYEIPLJESCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN7O4/c1-41-15-17-43(18-16-41)14-7-19-46-33-22-29-26(21-32(33)45-3)30(12-13-37-29)47-31-11-10-25(20-28(31)36)38-34-27(23-42(2)40-34)35(44)39-24-8-5-4-6-9-24/h10-13,20-24H,4-9,14-19H2,1-3H3,(H,38,40)(H,39,44).

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

N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide has a molecular weight of 645.78 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139533558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).