1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H36F2N4O5S — CID 162532584

About 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162532584) has the molecular formula C34H36F2N4O5S and a molecular weight of 650.75 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 162532584
• Molecular Formula: C34H36F2N4O5S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN(C)CCCS
• InChI: InChI=1S/C34H36F2N4O5S/c1-39(16-4-18-46)15-3-17-44-31-21-27-25(20-30(31)43-2)28(11-14-38-27)45-29-10-9-24(19-26(29)36)40(23-7-5-22(35)6-8-23)33(42)34(12-13-34)32(37)41/h5-11,14,19-21,46H,3-4,12-13,15-18H2,1-2H3,(H2,37,41)
• InChIKey: WHIDFWBELZTQDZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 107.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162532584) is 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN(C)CCCS.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is WHIDFWBELZTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O5S/c1-39(16-4-18-46)15-3-17-44-31-21-27-25(20-30(31)43-2)28(11-14-38-27)45-29-10-9-24(19-26(29)36)40(23-7-5-22(35)6-8-23)33(42)34(12-13-34)32(37)41/h5-11,14,19-21,46H,3-4,12-13,15-18H2,1-2H3,(H2,37,41).

What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 650.75 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162532584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).