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

C27H23ClFN5O4 — CID 130443866

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

1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 130443866) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 130443866
• Molecular Formula: C27H23ClFN5O4
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CNc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1OC
• InChI: InChI=1S/C27H23ClFN5O4/c1-30-21-13-20-18(12-23(21)37-2)22(7-10-31-20)38-24-19(28)11-17(14-32-24)34-26(36)27(8-9-27)25(35)33-16-5-3-15(29)4-6-16/h3-7,10-14,30H,8-9H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: HOJHUXJDWRGXBK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
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-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 130443866) is 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-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-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CNc1cc2nccc(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2cc1OC.

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

The InChIKey is HOJHUXJDWRGXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c1-30-21-13-20-18(12-23(21)37-2)22(7-10-31-20)38-24-19(28)11-17(14-32-24)34-26(36)27(8-9-27)25(35)33-16-5-3-15(29)4-6-16/h3-7,10-14,30H,8-9H2,1-2H3,(H,33,35)(H,34,36).

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

1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 535.96 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 130443866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).