1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H23F2N3O6 — CID 85469786

About 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 85469786) has the molecular formula C30H23F2N3O6 and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 85469786
• Molecular Formula: C30H23F2N3O6
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2oc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc3c2cc1OC
• InChI: InChI=1S/C30H23F2N3O6/c1-38-24-14-19-23(15-25(24)39-2)41-27-22(9-12-33-26(19)27)40-21-8-7-18(13-20(21)32)35-29(37)30(10-11-30)28(36)34-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,34,36)(H,35,37)
• InChIKey: WJLLUXULXIVLLV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 111.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	6.43
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-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 85469786) is 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2oc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc3c2cc1OC.

What is the InChIKey of 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is WJLLUXULXIVLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O6/c1-38-24-14-19-23(15-25(24)39-2)41-27-22(9-12-33-26(19)27)40-21-8-7-18(13-20(21)32)35-29(37)30(10-11-30)28(36)34-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,34,36)(H,35,37).

What are the key properties of 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 559.53 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 85469786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).