1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide

C25H19FN6O3S — CID 24876022

About 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide

1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 24876022) has the molecular formula C25H19FN6O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 24876022
• Molecular Formula: C25H19FN6O3S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.12
• IUPAC Name: 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1[nH]nc2nccc(Oc3ccc4nc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)sc4c3)c12
• InChI: InChI=1S/C25H19FN6O3S/c1-13-20-18(8-11-27-21(20)32-31-13)35-16-6-7-17-19(12-16)36-24(29-17)30-23(34)25(9-10-25)22(33)28-15-4-2-14(26)3-5-15/h2-8,11-12H,9-10H2,1H3,(H,28,33)(H,27,31,32)(H,29,30,34)
• InChIKey: HWSBRKSYGFUCJJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.16
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-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide (CID 24876022) is 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide is Cc1[nH]nc2nccc(Oc3ccc4nc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)sc4c3)c12.

What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide?

The InChIKey is HWSBRKSYGFUCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-13-20-18(8-11-27-21(20)32-31-13)35-16-6-7-17-19(12-16)36-24(29-17)30-23(34)25(9-10-25)22(33)28-15-4-2-14(26)3-5-15/h2-8,11-12H,9-10H2,1H3,(H,28,33)(H,27,31,32)(H,29,30,34).

What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide?

1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 502.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24876022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).