1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N7O3 — CID 24875563

About 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24875563) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 24875563
• Molecular Formula: C28H23F2N7O3
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4n[nH]c(CCn5ccnc5)c34)c(F)c2)CC1
• InChI: InChI=1S/C28H23F2N7O3/c29-17-1-3-18(4-2-17)33-26(38)28(9-10-28)27(39)34-19-5-6-22(20(30)15-19)40-23-7-11-32-25-24(23)21(35-36-25)8-13-37-14-12-31-16-37/h1-7,11-12,14-16H,8-10,13H2,(H,33,38)(H,34,39)(H,32,35,36)
• InChIKey: JMGUTQOITRUMBQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24875563) is 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4n[nH]c(CCn5ccnc5)c34)c(F)c2)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JMGUTQOITRUMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c29-17-1-3-18(4-2-17)33-26(38)28(9-10-28)27(39)34-19-5-6-22(20(30)15-19)40-23-7-11-32-25-24(23)21(35-36-25)8-13-37-14-12-31-16-37/h1-7,11-12,14-16H,8-10,13H2,(H,33,38)(H,34,39)(H,32,35,36).

What are the key properties of 1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 543.53 g/mol, XLogP of 4.82, 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-[[3-(2-imidazol-1-ylethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).