1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen

C69H78BBrCl2F4N10O9S2 — CID 167542174

About 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen

1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen (PubChem CID 167542174) has the molecular formula C69H78BBrCl2F4N10O9S2 and a molecular weight of 1493.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen
• PubChem CID: 167542174
• Molecular Formula: C69H78BBrCl2F4N10O9S2
• Molecular Weight: 1493.19 g/mol
• Exact Mass: 1490.40
• IUPAC Name: 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.CN1CCN(c2ccc(Br)cc2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H28BCl2F2N3O6S.C28H29F2N5O3S.C11H15BrN2.3H2/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31;1-3-14-39(37,38)33-24-9-8-23(29)25(26(24)30)27(36)22-17-32-28-21(22)15-19(16-31-28)18-4-6-20(7-5-18)35-12-10-34(2)11-13-35;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;;;/h7-11,13-15,37H,6,12H2,1-5H3;4-9,15-17,33H,3,10-14H2,1-2H3,(H,31,32);2-5H,6-9H2,1H3;3*1H
• InChIKey: BIIZIUGFLCYPGT-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 221.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.19
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The IUPAC name of 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen (CID 167542174) is 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen.

What is the SMILES notation for 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The canonical SMILES for 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.CN1CCN(c2ccc(Br)cc2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The InChIKey is BIIZIUGFLCYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BCl2F2N3O6S.C28H29F2N5O3S.C11H15BrN2.3H2/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31;1-3-14-39(37,38)33-24-9-8-23(29)25(26(24)30)27(36)22-17-32-28-21(22)15-19(16-31-28)18-4-6-20(7-5-18)35-12-10-34(2)11-13-35;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;;;/h7-11,13-15,37H,6,12H2,1-5H3;4-9,15-17,33H,3,10-14H2,1-2H3,(H,31,32);2-5H,6-9H2,1H3;3*1H.

What are the key properties of 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen has a molecular weight of 1493.19 g/mol, XLogP of 13.57, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-methylpiperazine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen is sourced from PubChem (CID 167542174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).