1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H31F2N3O5S — CID 162532592

About 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162532592) has the molecular formula C32H31F2N3O5S and a molecular weight of 607.68 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 162532592
• Molecular Formula: C32H31F2N3O5S
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.20
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)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)ccnc2cc1OCCCCCS
• InChI: InChI=1S/C32H31F2N3O5S/c1-40-28-18-23-25(19-29(28)41-15-3-2-4-16-43)36-14-11-26(23)42-27-10-9-22(17-24(27)34)37(21-7-5-20(33)6-8-21)31(39)32(12-13-32)30(35)38/h5-11,14,17-19,43H,2-4,12-13,15-16H2,1H3,(H2,35,38)
• InChIKey: ZHTVPYRMLBDNHL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 103.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	6.72
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-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162532592) is 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)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-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)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)ccnc2cc1OCCCCCS.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ZHTVPYRMLBDNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O5S/c1-40-28-18-23-25(19-29(28)41-15-3-2-4-16-43)36-14-11-26(23)42-27-10-9-22(17-24(27)34)37(21-7-5-20(33)6-8-21)31(39)32(12-13-32)30(35)38/h5-11,14,17-19,43H,2-4,12-13,15-16H2,1H3,(H2,35,38).

What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 607.68 g/mol, XLogP of 6.72, 13 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-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).