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 68513377

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 68513377) 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: 68513377
• 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(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)sc4c3)c12
• InChI: InChI=1S/C25H19FN6O3S/c1-13-20-18(8-11-28-21(20)31-30-13)35-16-6-7-17-19(12-16)36-24(29-17)32(15-4-2-14(26)3-5-15)23(34)25(9-10-25)22(27)33/h2-8,11-12H,9-10H2,1H3,(H2,27,33)(H,28,30,31)
• InChIKey: KFHNXTHSIDFVDK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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 68513377) 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(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)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 KFHNXTHSIDFVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-13-20-18(8-11-28-21(20)31-30-13)35-16-6-7-17-19(12-16)36-24(29-17)32(15-4-2-14(26)3-5-15)23(34)25(9-10-25)22(27)33/h2-8,11-12H,9-10H2,1H3,(H2,27,33)(H,28,30,31).

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 4.74, 6 rotatable bonds, 2 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 68513377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).