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

C31H29FN4O5 — CID 157081405

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

1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 157081405) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide
• PubChem CID: 157081405
• Molecular Formula: C31H29FN4O5
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.21
• IUPAC Name: 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Nc5ccncc5)CC4)cc3F)ccnc2cc1OCC1(N)CC1
• InChI: InChI=1S/C31H29FN4O5/c1-39-26-16-21-23(17-27(26)40-18-30(33)7-8-30)35-13-6-24(21)41-25-3-2-19(14-22(25)32)15-28(37)31(9-10-31)29(38)36-20-4-11-34-12-5-20/h2-6,11-14,16-17H,7-10,15,18,33H2,1H3,(H,34,36,38)
• InChIKey: FMKJWWNZXANGSA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.97
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 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide (CID 157081405) is 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Nc5ccncc5)CC4)cc3F)ccnc2cc1OCC1(N)CC1.

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

The InChIKey is FMKJWWNZXANGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-39-26-16-21-23(17-27(26)40-18-30(33)7-8-30)35-13-6-24(21)41-25-3-2-19(14-22(25)32)15-28(37)31(9-10-31)29(38)36-20-4-11-34-12-5-20/h2-6,11-14,16-17H,7-10,15,18,33H2,1H3,(H,34,36,38).

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

1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]acetyl]-N-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 157081405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).