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

C26H23F2N5O4 — CID 68514244

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

1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68514244) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68514244
• Molecular Formula: C26H23F2N5O4
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17
• IUPAC Name: 1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4n[nH]c(CCCO)c34)c(F)c2)CC1
• InChI: InChI=1S/C26H23F2N5O4/c27-15-3-5-16(6-4-15)33(25(36)26(10-11-26)24(29)35)17-7-8-20(18(28)14-17)37-21-9-12-30-23-22(21)19(31-32-23)2-1-13-34/h3-9,12,14,34H,1-2,10-11,13H2,(H2,29,35)(H,30,31,32)
• InChIKey: CGWJMMYDXRBUQD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68514244) is 1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc4n[nH]c(CCCO)c34)c(F)c2)CC1.

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

The InChIKey is CGWJMMYDXRBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c27-15-3-5-16(6-4-15)33(25(36)26(10-11-26)24(29)35)17-7-8-20(18(28)14-17)37-21-9-12-30-23-22(21)19(31-32-23)2-1-13-34/h3-9,12,14,34H,1-2,10-11,13H2,(H2,29,35)(H,30,31,32).

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

1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 507.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[3-(3-hydroxypropyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68514244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).