6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C125H85BBrClN13O7S3- — CID 165102441

About 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 165102441) has the molecular formula C125H85BBrClN13O7S3- and a molecular weight of 2103.51 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 165102441
• Molecular Formula: C125H85BBrClN13O7S3-
• Molecular Weight: 2103.51 g/mol
• Exact Mass: 2100.48
• IUPAC Name: 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: Brc1cnc2cc[nH]c2c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Cl)CC1CCCCC1.O=C(Nc1nc2ccc(-c3cnc4cc[nH]c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)NC5CCCCC5)c4c3)cc2s1)C1CC1.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
• InChI: InChI=1S/C25H25N5O2S.C25H4.C25H3.C18H14N4OS.C17H21BN2O3S.C8H13ClO.C7H5BrN2/c31-23(15-6-7-15)29-24-28-20-9-8-16(13-22(20)33-24)17-12-21-19(26-14-17)10-11-30(21)25(32)27-18-4-2-1-3-5-18;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;23-17(10-1-2-10)22-18-21-14-4-3-11(8-16(14)24-18)12-7-15-13(20-9-12)5-6-19-15;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;9-8(10)6-7-4-2-1-3-5-7;8-5-3-7-6(10-4-5)1-2-9-7/h8-15,18H,1-7H2,(H,27,32)(H,28,29,31);1H,2H3;1H3;3-10,19H,1-2H2,(H,21,22,23);7-10H,5-6H2,1-4H3,(H,19,20,21);7H,1-6H2;1-4,9H/q;;-1
• InChIKey: YOHRSFLPQZCVGS-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 265.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.51
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 165102441) is 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;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 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Brc1cnc2cc[nH]c2c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(Cl)CC1CCCCC1.O=C(Nc1nc2ccc(-c3cnc4cc[nH]c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)NC5CCCCC5)c4c3)cc2s1)C1CC1.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.

What is the InChIKey of 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is YOHRSFLPQZCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S.C25H4.C25H3.C18H14N4OS.C17H21BN2O3S.C8H13ClO.C7H5BrN2/c31-23(15-6-7-15)29-24-28-20-9-8-16(13-22(20)33-24)17-12-21-19(26-14-17)10-11-30(21)25(32)27-18-4-2-1-3-5-18;2*1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;23-17(10-1-2-10)22-18-21-14-4-3-11(8-16(14)24-18)12-7-15-13(20-9-12)5-6-19-15;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;9-8(10)6-7-4-2-1-3-5-7;8-5-3-7-6(10-4-5)1-2-9-7/h8-15,18H,1-7H2,(H,27,32)(H,28,29,31);1H,2H3;1H3;3-10,19H,1-2H2,(H,21,22,23);7-10H,5-6H2,1-4H3,(H,19,20,21);7H,1-6H2;1-4,9H/q;;-1;;;;.

What are the key properties of 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?

6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 2103.51 g/mol, XLogP of 19.04, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-pyrrolo[3,2-b]pyridine;2-cyclohexylacetyl chloride;N-cyclohexyl-6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxamide;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;N-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165102441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).