5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C76H81BBr2N16O11S2 — CID 165042743

About 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 165042743) has the molecular formula C76H81BBr2N16O11S2 and a molecular weight of 1629.34 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 165042743
• Molecular Formula: C76H81BBr2N16O11S2
• Molecular Weight: 1629.34 g/mol
• Exact Mass: 1626.42
• IUPAC Name: 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: C.C.C#CC#CC#CC#CC#C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCOCC1.O=C(NC1CCOCC1)c1[nH]nc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.O=C(NC1CCOCC1)c1[nH]nc2ncc(Br)cc12.O=C(O)c1[nH]nc2ncc(Br)cc12
• InChI: InChI=1S/C23H22N6O3S.C17H21BN2O3S.C12H13BrN4O2.C10H2.C7H4BrN3O2.C5H11NO.2CH4/c30-21(12-1-2-12)27-23-26-17-4-3-13(10-18(17)33-23)14-9-16-19(28-29-20(16)24-11-14)22(31)25-15-5-7-32-8-6-15;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;13-7-5-9-10(16-17-11(9)14-6-7)12(18)15-8-1-3-19-4-2-8;1-3-5-7-9-10-8-6-4-2;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3;6-5-1-3-7-4-2-5;;/h3-4,9-12,15H,1-2,5-8H2,(H,25,31)(H,24,28,29)(H,26,27,30);7-10H,5-6H2,1-4H3,(H,19,20,21);5-6,8H,1-4H2,(H,15,18)(H,14,16,17);1-2H;1-2H,(H,12,13)(H,9,10,11);5H,1-4,6H2;2*1H4
• InChIKey: OJXGHEPOHRDHHI-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 376.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.34
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 165042743) is 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is C.C.C#CC#CC#CC#CC#C.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.NC1CCOCC1.O=C(NC1CCOCC1)c1[nH]nc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.O=C(NC1CCOCC1)c1[nH]nc2ncc(Br)cc12.O=C(O)c1[nH]nc2ncc(Br)cc12.

What is the InChIKey of 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is OJXGHEPOHRDHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S.C17H21BN2O3S.C12H13BrN4O2.C10H2.C7H4BrN3O2.C5H11NO.2CH4/c30-21(12-1-2-12)27-23-26-17-4-3-13(10-18(17)33-23)14-9-16-19(28-29-20(16)24-11-14)22(31)25-15-5-7-32-8-6-15;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;13-7-5-9-10(16-17-11(9)14-6-7)12(18)15-8-1-3-19-4-2-8;1-3-5-7-9-10-8-6-4-2;8-3-1-4-5(7(12)13)10-11-6(4)9-2-3;6-5-1-3-7-4-2-5;;/h3-4,9-12,15H,1-2,5-8H2,(H,25,31)(H,24,28,29)(H,26,27,30);7-10H,5-6H2,1-4H3,(H,19,20,21);5-6,8H,1-4H2,(H,15,18)(H,14,16,17);1-2H;1-2H,(H,12,13)(H,9,10,11);5H,1-4,6H2;2*1H4.

What are the key properties of 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 1629.34 g/mol, XLogP of 11.14, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylic acid;5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;deca-1,3,5,7,9-pentayne;methane;oxan-4-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165042743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).