1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide

C32H28F3N3O5 — CID 161392930

About 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide

1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 161392930) has the molecular formula C32H28F3N3O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 161392930
• Molecular Formula: C32H28F3N3O5
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)c(F)c3)ccnc2cc1OCC1(N)CC1
• InChI: InChI=1S/C32H28F3N3O5/c1-41-27-15-21-25(16-28(27)42-17-31(36)7-8-31)37-11-6-26(21)43-20-4-2-18(23(34)14-20)12-29(39)32(9-10-32)30(40)38-19-3-5-22(33)24(35)13-19/h2-6,11,13-16H,7-10,12,17,36H2,1H3,(H,38,40)
• InChIKey: XOEXQPWWWSNBCT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide (CID 161392930) is 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)c(F)c3)ccnc2cc1OCC1(N)CC1.

What is the InChIKey of 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide?

The InChIKey is XOEXQPWWWSNBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O5/c1-41-27-15-21-25(16-28(27)42-17-31(36)7-8-31)37-11-6-26(21)43-20-4-2-18(23(34)14-20)12-29(39)32(9-10-32)30(40)38-19-3-5-22(33)24(35)13-19/h2-6,11,13-16H,7-10,12,17,36H2,1H3,(H,38,40).

What are the key properties of 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide?

1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-2-fluorophenyl]acetyl]-N-(3,4-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 161392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).