1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H32F2N4O6S — CID 164779116

About 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 164779116) has the molecular formula C33H32F2N4O6S and a molecular weight of 650.70 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]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-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 164779116
• Molecular Formula: C33H32F2N4O6S
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.20
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCNC(=O)CS
• InChI: InChI=1S/C33H32F2N4O6S/c1-43-28-17-23-25(18-29(28)44-15-3-2-13-37-30(40)19-46)36-14-10-26(23)45-27-9-8-22(16-24(27)35)39-32(42)33(11-12-33)31(41)38-21-6-4-20(34)5-7-21/h4-10,14,16-18,46H,2-3,11-13,15,19H2,1H3,(H,37,40)(H,38,41)(H,39,42)
• InChIKey: POSANWIXLCRAIK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 127.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
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-[4-[(2-sulfanylacetyl)amino]butoxy]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-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 164779116) is 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]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-[(2-sulfanylacetyl)amino]butoxy]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-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCNC(=O)CS.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is POSANWIXLCRAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O6S/c1-43-28-17-23-25(18-29(28)44-15-3-2-13-37-30(40)19-46)36-14-10-26(23)45-27-9-8-22(16-24(27)35)39-32(42)33(11-12-33)31(41)38-21-6-4-20(34)5-7-21/h4-10,14,16-18,46H,2-3,11-13,15,19H2,1H3,(H,37,40)(H,38,41)(H,39,42).

What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 650.70 g/mol, XLogP of 5.88, 14 rotatable bonds, 4 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-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 164779116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).