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

C25H22FN5O3 — CID 68512078

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

1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68512078) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 68512078
• Molecular Formula: C25H22FN5O3
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.17
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1cc(Oc2ccnc3n[nH]c(C)c23)ccc1N(C(=O)C1(C(N)=O)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C25H22FN5O3/c1-14-13-18(34-20-9-12-28-22-21(20)15(2)29-30-22)7-8-19(14)31(17-5-3-16(26)4-6-17)24(33)25(10-11-25)23(27)32/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,28,29,30)
• InChIKey: LKAIOOHOGCZGLO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 68512078) is 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is Cc1cc(Oc2ccnc3n[nH]c(C)c23)ccc1N(C(=O)C1(C(N)=O)CC1)c1ccc(F)cc1.

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

The InChIKey is LKAIOOHOGCZGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14-13-18(34-20-9-12-28-22-21(20)15(2)29-30-22)7-8-19(14)31(17-5-3-16(26)4-6-17)24(33)25(10-11-25)23(27)32/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,28,29,30).

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

1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N'-[2-methyl-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68512078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).