1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C24H18Cl2FN5O3 — CID 24876679

About 1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24876679) has the molecular formula C24H18Cl2FN5O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is 1-N'-[3,5-dichloro-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'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 24876679
• Molecular Formula: C24H18Cl2FN5O3
• Molecular Weight: 514.34 g/mol
• Exact Mass: 513.08
• IUPAC Name: 1-N'-[3,5-dichloro-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(Oc3c(Cl)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c12
• InChI: InChI=1S/C24H18Cl2FN5O3/c1-12-19-18(6-9-28-21(19)32-31-12)35-20-16(25)10-15(11-17(20)26)30-23(34)24(7-8-24)22(33)29-14-4-2-13(27)3-5-14/h2-6,9-11H,7-8H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)
• InChIKey: KADVGVHTZLTMJZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.34
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
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'-[3,5-dichloro-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'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24876679) is 1-N'-[3,5-dichloro-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'-[3,5-dichloro-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'-[3,5-dichloro-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(Oc3c(Cl)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c12.

What is the InChIKey of 1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KADVGVHTZLTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O3/c1-12-19-18(6-9-28-21(19)32-31-12)35-20-16(25)10-15(11-17(20)26)30-23(34)24(7-8-24)22(33)29-14-4-2-13(27)3-5-14/h2-6,9-11H,7-8H2,1H3,(H,29,33)(H,30,34)(H,28,31,32).

What are the key properties of 1-N'-[3,5-dichloro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3,5-dichloro-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 514.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3,5-dichloro-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 24876679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).