methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate

C28H22ClFN4O6 — CID 139348679

About methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate

methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate (PubChem CID 139348679) has the molecular formula C28H22ClFN4O6 and a molecular weight of 564.96 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate
• PubChem CID: 139348679
• Molecular Formula: C28H22ClFN4O6
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.12
• IUPAC Name: methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate
• SMILES: COC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
• InChI: InChI=1S/C28H22ClFN4O6/c1-38-23-13-21-18(12-19(23)25(35)39-2)22(7-10-31-21)40-24-20(29)11-17(14-32-24)34-27(37)28(8-9-28)26(36)33-16-5-3-15(30)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,33,36)(H,34,37)
• InChIKey: MMKGZFCPCYFEJR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?

The IUPAC name of methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate (CID 139348679) is methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate.

What is the SMILES notation for methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?

The canonical SMILES for methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate is COC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC.

What is the InChIKey of methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?

The InChIKey is MMKGZFCPCYFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O6/c1-38-23-13-21-18(12-19(23)25(35)39-2)22(7-10-31-21)40-24-20(29)11-17(14-32-24)34-27(37)28(8-9-28)26(36)33-16-5-3-15(30)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,33,36)(H,34,37).

What are the key properties of methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate?

methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate has a molecular weight of 564.96 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-chloro-5-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 139348679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).