1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H22ClFN4O5 — CID 66678729

About 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 66678729) has the molecular formula C27H22ClFN4O5 and a molecular weight of 536.95 g/mol. Its IUPAC name is 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 66678729
• Molecular Formula: C27H22ClFN4O5
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.13
• IUPAC Name: 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ncc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3Cl)c2cc1OC
• InChI: InChI=1S/C27H22ClFN4O5/c1-36-22-12-18-20(13-23(22)37-2)31-10-7-21(18)38-24-19(28)11-17(14-32-24)33(16-5-3-15(29)4-6-16)26(35)27(8-9-27)25(30)34/h3-7,10-14H,8-9H2,1-2H3,(H2,30,34)
• InChIKey: WFBBYBMEJZKUQC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 116.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 66678729) is 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ncc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3Cl)c2cc1OC.

What is the InChIKey of 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is WFBBYBMEJZKUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O5/c1-36-22-12-18-20(13-23(22)37-2)31-10-7-21(18)38-24-19(28)11-17(14-32-24)33(16-5-3-15(29)4-6-16)26(35)27(8-9-27)25(30)34/h3-7,10-14H,8-9H2,1-2H3,(H2,30,34).

What are the key properties of 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 536.95 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66678729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).