2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide

C26H22ClF3N4O3 — CID 166816140

About 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide

2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide (PubChem CID 166816140) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
• PubChem CID: 166816140
• Molecular Formula: C26H22ClF3N4O3
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
• SMILES: O=C(NC1CC1c1cccc(F)c1)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(OC2CC2F)cc1
• InChI: InChI=1S/C26H22ClF3N4O3/c27-24(30)26(36)34(17-4-6-18(7-5-17)37-22-10-20(22)29)23(15-11-31-13-32-12-15)25(35)33-21-9-19(21)14-2-1-3-16(28)8-14/h1-8,11-13,19-24H,9-10H2,(H,33,35)
• InChIKey: ANGOMBOXTZLHID-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide?

The IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide (CID 166816140) is 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide?

The canonical SMILES for 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide is O=C(NC1CC1c1cccc(F)c1)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(OC2CC2F)cc1.

What is the InChIKey of 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide?

The InChIKey is ANGOMBOXTZLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c27-24(30)26(36)34(17-4-6-18(7-5-17)37-22-10-20(22)29)23(15-11-31-13-32-12-15)25(35)33-21-9-19(21)14-2-1-3-16(28)8-14/h1-8,11-13,19-24H,9-10H2,(H,33,35).

What are the key properties of 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide?

2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 530.93 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 166816140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).