1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C29H23FN6O3 — CID 139367669

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCn1cc(-c2ccc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3c2)cn1
InChIInChI=1S/C29H23FN6O3/c1-36-16-19(15-33-36)18-2-11-25-24(14-18)26(32-17-31-25)39-23-9-7-22(8-10-23)35-28(38)29(12-13-29)27(37)34-21-5-3-20(30)4-6-21/h2-11,14-17H,12-13H2,1H3,(H,34,37)(H,35,38)
InChIKeyZTICTKZVJDVKPL-UHFFFAOYSA-N
MW522.54 g/mol
LogP5.32
Rot. Bonds7

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139367669) has the molecular formula C29H23FN6O3 and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID139367669
Molecular FormulaC29H23FN6O3
Molecular Weight522.54 g/mol
Exact Mass522.18
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCn1cc(-c2ccc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3c2)cn1
InChIInChI=1S/C29H23FN6O3/c1-36-16-19(15-33-36)18-2-11-25-24(14-18)26(32-17-31-25)39-23-9-7-22(8-10-23)35-28(38)29(12-13-29)27(37)34-21-5-3-20(30)4-6-21/h2-11,14-17H,12-13H2,1H3,(H,34,37)(H,35,38)
InChIKeyZTICTKZVJDVKPL-UHFFFAOYSA-N
XLogP5.32
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[4-[7-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155791809
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
1-N'-(4-fluoro-2,6-dimethylphenyl)-1-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369288
1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369022
1-N'-(4-fluorophenyl)-1-N-[4-[6-(methylcarbamoyl)-7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155368990
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369343
1-N-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 142610249
1-(5-fluoro-2-methyl-2,3-dihydroindole-1-carbonyl)-N-[4-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
CID 155369034
1-N'-(4-fluorophenyl)-1-N-[4-[7-(2-methyltriazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369063
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide;hydrochloride
CID 155369094
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139367669) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is Cn1cc(-c2ccc3ncnc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3c2)cn1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ZTICTKZVJDVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O3/c1-36-16-19(15-33-36)18-2-11-25-24(14-18)26(32-17-31-25)39-23-9-7-22(8-10-23)35-28(38)29(12-13-29)27(37)34-21-5-3-20(30)4-6-21/h2-11,14-17H,12-13H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 522.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(1-methylpyrazol-4-yl)quinazolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139367669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).