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

C26H22ClF3N4O3 — CID 166816140

IUPAC2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC1c1cccc(F)c1)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(OC2CC2F)cc1
InChIInChI=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)
InChIKeyANGOMBOXTZLHID-UHFFFAOYSA-N
MW530.93 g/mol
LogP4.39
Rot. Bonds9

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 Name2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
PubChem CID166816140
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC1c1cccc(F)c1)C(c1cncnc1)N(C(=O)C(F)Cl)c1ccc(OC2CC2F)cc1
InChIInChI=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)
InChIKeyANGOMBOXTZLHID-UHFFFAOYSA-N
XLogP4.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).