1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide

C28H25FN4O7S — CID 71727335

IUPAC1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1nc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(S(C)(=O)=O)cc5)CC4)cc3F)c2nc1OC
InChIInChI=1S/C28H25FN4O7S/c1-38-24-25(39-2)33-23-20(32-24)5-4-6-22(23)40-21-12-9-17(15-19(21)29)31-27(35)28(13-14-28)26(34)30-16-7-10-18(11-8-16)41(3,36)37/h4-12,15H,13-14H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYKAYGLIJBNXOJF-UHFFFAOYSA-N
MW580.59 g/mol
LogP4.34
Rot. Bonds9

About 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71727335) has the molecular formula C28H25FN4O7S and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID71727335
Molecular FormulaC28H25FN4O7S
Molecular Weight580.59 g/mol
Exact Mass580.14
IUPAC Name1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1nc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(S(C)(=O)=O)cc5)CC4)cc3F)c2nc1OC
InChIInChI=1S/C28H25FN4O7S/c1-38-24-25(39-2)33-23-20(32-24)5-4-6-22(23)40-21-12-9-17(15-19(21)29)31-27(35)28(13-14-28)26(34)30-16-7-10-18(11-8-16)41(3,36)37/h4-12,15H,13-14H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYKAYGLIJBNXOJF-UHFFFAOYSA-N
XLogP4.34
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
1-N-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604
1-acetyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 123914370
1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90680943
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N-[4-(2,3-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155211346
1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 167073336
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 85469786
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
1-N'-[4-[(3-chloro-4-methyl-3H-quinoxalin-5-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155276424
1-N'-[3-fluoro-4-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644955

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide (CID 71727335) is 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide is COc1nc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(S(C)(=O)=O)cc5)CC4)cc3F)c2nc1OC.
What is the InChIKey of 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is YKAYGLIJBNXOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O7S/c1-38-24-25(39-2)33-23-20(32-24)5-4-6-22(23)40-21-12-9-17(15-19(21)29)31-27(35)28(13-14-28)26(34)30-16-7-10-18(11-8-16)41(3,36)37/h4-12,15H,13-14H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 580.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(2,3-dimethoxyquinoxalin-5-yl)oxy-3-fluorophenyl]-1-N-(4-methylsulfonylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71727335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).