1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C40H34F2N6O6 — CID 68514384

About 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68514384) has the molecular formula C40H34F2N6O6 and a molecular weight of 732.74 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68514384
• Molecular Formula: C40H34F2N6O6
• Molecular Weight: 732.74 g/mol
• Exact Mass: 732.25
• IUPAC Name: 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1ccc(Cn2nc(-c3ccc(C(=O)NCCO)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
• InChI: InChI=1S/C40H34F2N6O6/c1-53-30-13-2-24(3-14-30)23-47-36-34(35(46-47)25-4-6-26(7-5-25)37(50)45-20-21-49)33(16-19-44-36)54-32-15-12-29(22-31(32)42)48(28-10-8-27(41)9-11-28)39(52)40(17-18-40)38(43)51/h2-16,19,22,49H,17-18,20-21,23H2,1H3,(H2,43,51)(H,45,50)
• InChIKey: RSIWDDGUQVVMPH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 161.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68514384) is 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cn2nc(-c3ccc(C(=O)NCCO)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1.

What is the InChIKey of 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is RSIWDDGUQVVMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2N6O6/c1-53-30-13-2-24(3-14-30)23-47-36-34(35(46-47)25-4-6-26(7-5-25)37(50)45-20-21-49)33(16-19-44-36)54-32-15-12-29(22-31(32)42)48(28-10-8-27(41)9-11-28)39(52)40(17-18-40)38(43)51/h2-16,19,22,49H,17-18,20-21,23H2,1H3,(H2,43,51)(H,45,50).

What are the key properties of 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 732.74 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[3-[4-(2-hydroxyethylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68514384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).