1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N5O4 — CID 90644959

About 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644959) has the molecular formula C28H23F2N5O4 and a molecular weight of 531.52 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 90644959
• Molecular Formula: C28H23F2N5O4
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
• InChI: InChI=1S/C28H23F2N5O4/c1-38-21-4-2-3-19(15-21)34-27-31-14-11-24(35-27)39-23-10-9-20(16-22(23)30)33-26(37)28(12-13-28)25(36)32-18-7-5-17(29)6-8-18/h2-11,14-16H,12-13H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
• InChIKey: UWWKEGWAWVKCPF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
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'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90644959) is 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is UWWKEGWAWVKCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4/c1-38-21-4-2-3-19(15-21)34-27-31-14-11-24(35-27)39-23-10-9-20(16-22(23)30)33-26(37)28(12-13-28)25(36)32-18-7-5-17(29)6-8-18/h2-11,14-16H,12-13H2,1H3,(H,32,36)(H,33,37)(H,31,34,35).

What are the key properties of 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 531.52 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).