1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C25H21F3N4O5 — CID 66603996

About 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 66603996) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 66603996
• Molecular Formula: C25H21F3N4O5
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COCC(=O)Nc1cc(Oc2cc(F)c(N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)cc2F)ccn1
• InChI: InChI=1S/C25H21F3N4O5/c1-36-13-22(33)31-21-10-16(6-9-30-21)37-20-12-17(27)19(11-18(20)28)32(15-4-2-14(26)3-5-15)24(35)25(7-8-25)23(29)34/h2-6,9-12H,7-8,13H2,1H3,(H2,29,34)(H,30,31,33)
• InChIKey: JPDVCSJYEZTEFF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 66603996) is 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCC(=O)Nc1cc(Oc2cc(F)c(N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)cc2F)ccn1.

What is the InChIKey of 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JPDVCSJYEZTEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-36-13-22(33)31-21-10-16(6-9-30-21)37-20-12-17(27)19(11-18(20)28)32(15-4-2-14(26)3-5-15)24(35)25(7-8-25)23(29)34/h2-6,9-12H,7-8,13H2,1H3,(H2,29,34)(H,30,31,33).

What are the key properties of 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 514.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2,5-difluoro-4-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66603996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).