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

C28H23F2N5O4 — CID 90644960

IUPAC1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIInChI=1S/C28H23F2N5O4/c1-38-21-9-6-19(7-10-21)34-27-31-15-12-24(35-27)39-23-11-8-20(16-22(23)30)33-26(37)28(13-14-28)25(36)32-18-4-2-17(29)3-5-18/h2-12,15-16H,13-14H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyXUGUSDDZVNTBBJ-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.66
Rot. Bonds9

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

1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644960) has the molecular formula C28H23F2N5O4 and a molecular weight of 531.52 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90644960
Molecular FormulaC28H23F2N5O4
Molecular Weight531.52 g/mol
Exact Mass531.17
IUPAC Name1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIInChI=1S/C28H23F2N5O4/c1-38-21-9-6-19(7-10-21)34-27-31-15-12-24(35-27)39-23-11-8-20(16-22(23)30)33-26(37)28(13-14-28)25(36)32-18-4-2-17(29)3-5-18/h2-12,15-16H,13-14H2,1H3,(H,32,36)(H,33,37)(H,31,34,35)
InChIKeyXUGUSDDZVNTBBJ-UHFFFAOYSA-N
XLogP5.66
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90644960) is 1-N'-[3-fluoro-4-[2-(4-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-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XUGUSDDZVNTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4/c1-38-21-9-6-19(7-10-21)34-27-31-15-12-24(35-27)39-23-11-8-20(16-22(23)30)33-26(37)28(13-14-28)25(36)32-18-4-2-17(29)3-5-18/h2-12,15-16H,13-14H2,1H3,(H,32,36)(H,33,37)(H,31,34,35).
What are the key properties of 1-N'-[3-fluoro-4-[2-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-(4-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-(4-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).