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

C25H19FN6O3 — CID 68512210

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

1-N'-[3-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68512210) has the molecular formula C25H19FN6O3 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-N'-[3-cyano-4-[(3-methyl-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-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68512210
• Molecular Formula: C25H19FN6O3
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-N'-[3-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1[nH]nc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3C#N)c12
• InChI: InChI=1S/C25H19FN6O3/c1-14-21-20(8-11-29-22(21)31-30-14)35-19-7-6-18(12-15(19)13-27)32(17-4-2-16(26)3-5-17)24(34)25(9-10-25)23(28)33/h2-8,11-12H,9-10H2,1H3,(H2,28,33)(H,29,30,31)
• InChIKey: FEYOCQNLUDQDJR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 137.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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-cyano-4-[(3-methyl-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-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68512210) is 1-N'-[3-cyano-4-[(3-methyl-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-cyano-4-[(3-methyl-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-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1[nH]nc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3C#N)c12.

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

The InChIKey is FEYOCQNLUDQDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3/c1-14-21-20(8-11-29-22(21)31-30-14)35-19-7-6-18(12-15(19)13-27)32(17-4-2-16(26)3-5-17)24(34)25(9-10-25)23(28)33/h2-8,11-12H,9-10H2,1H3,(H2,28,33)(H,29,30,31).

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

1-N'-[3-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-cyano-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68512210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).