1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H22F2N4O5 — CID 155755715

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

1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155755715) has the molecular formula C27H22F2N4O5 and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155755715
• Molecular Formula: C27H22F2N4O5
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2nc1OC
• InChI: InChI=1S/C27H22F2N4O5/c1-36-22-14-19-23(33-24(22)37-2)21(9-12-30-19)38-20-8-7-17(13-18(20)29)32-26(35)27(10-11-27)25(34)31-16-5-3-15(28)4-6-16/h3-9,12-14H,10-11H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: KHKKMCGDYZRLKC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	5.07
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-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155755715) is 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2nc1OC.

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

The InChIKey is KHKKMCGDYZRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O5/c1-36-22-14-19-23(33-24(22)37-2)21(9-12-30-19)38-20-8-7-17(13-18(20)29)32-26(35)27(10-11-27)25(34)31-16-5-3-15(28)4-6-16/h3-9,12-14H,10-11H2,1-2H3,(H,31,34)(H,32,35).

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

1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 520.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155755715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).