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

C31H29F2N3O5S — CID 162532588

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

1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162532588) has the molecular formula C31H29F2N3O5S and a molecular weight of 593.65 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 162532588
• Molecular Formula: C31H29F2N3O5S
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.18
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)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)ccnc2cc1OCCCCS
• InChI: InChI=1S/C31H29F2N3O5S/c1-39-27-17-22-24(18-28(27)40-14-2-3-15-42)35-13-10-25(22)41-26-9-8-21(16-23(26)33)36(20-6-4-19(32)5-7-20)30(38)31(11-12-31)29(34)37/h4-10,13,16-18,42H,2-3,11-12,14-15H2,1H3,(H2,34,37)
• InChIKey: RJACZCTUMPUGNC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 103.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162532588) is 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)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-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)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)ccnc2cc1OCCCCS.

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

The InChIKey is RJACZCTUMPUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O5S/c1-39-27-17-22-24(18-28(27)40-14-2-3-15-42)35-13-10-25(22)41-26-9-8-21(16-23(26)33)36(20-6-4-19(32)5-7-20)30(38)31(11-12-31)29(34)37/h4-10,13,16-18,42H,2-3,11-12,14-15H2,1H3,(H2,34,37).

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

1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 593.65 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162532588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).