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

C26H23F3N4O4 — CID 54576302

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

1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 54576302) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 54576302
• Molecular Formula: C26H23F3N4O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CC(C)C(=O)Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1
• InChI: InChI=1S/C26H23F3N4O4/c1-14(2)23(34)33-22-11-17(7-10-30-22)37-21-13-18(28)20(12-19(21)29)32-25(36)26(8-9-26)24(35)31-16-5-3-15(27)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,31,35)(H,32,36)(H,30,33,34)
• InChIKey: XGGWHIQZALFGOB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 54576302) is 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-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-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CC(C)C(=O)Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1.

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

The InChIKey is XGGWHIQZALFGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-14(2)23(34)33-22-11-17(7-10-30-22)37-21-13-18(28)20(12-19(21)29)32-25(36)26(8-9-26)24(35)31-16-5-3-15(27)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,31,35)(H,32,36)(H,30,33,34).

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

1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 512.49 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2,5-difluoro-4-[[2-(2-methylpropanoylamino)-4-pyridinyl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 54576302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).