[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate

C46H53BBrF2N7O8S — CID 123148719

About [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate (PubChem CID 123148719) has the molecular formula C46H53BBrF2N7O8S and a molecular weight of 992.75 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate
• PubChem CID: 123148719
• Molecular Formula: C46H53BBrF2N7O8S
• Molecular Weight: 992.75 g/mol
• Exact Mass: 991.29
• IUPAC Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)B2OC(C)(C)C(C)(C)O2)CC1.COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1
• InChI: InChI=1S/C27H19BrF2N4O4S.C19H34BN3O4/c1-38-27-16(11-18(29)14-32-27)7-8-19-9-10-21(25(30)33-19)24(35)23-15-34(26-22(23)12-17(28)13-31-26)39(36,37)20-5-3-2-4-6-20;1-17(2,3)25-16(24)23-10-8-15(9-11-23)22-13-14(12-21)20-26-18(4,5)19(6,7)27-20/h2-6,9-15H,7-8H2,1H3;12-13,15H,8-11,21H2,1-7H3/b;14-12?,22-13+
• InChIKey: VFWNFJGLSNUOQY-KVQWSOLSSA-N
• XLogP: 8.06
• TPSA: 190.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.75
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate?

The IUPAC name of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate (CID 123148719) is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate.

What is the SMILES notation for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate?

The canonical SMILES for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)B2OC(C)(C)C(C)(C)O2)CC1.COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1.

What is the InChIKey of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate?

The InChIKey is VFWNFJGLSNUOQY-KVQWSOLSSA-N. The full InChI is InChI=1S/C27H19BrF2N4O4S.C19H34BN3O4/c1-38-27-16(11-18(29)14-32-27)7-8-19-9-10-21(25(30)33-19)24(35)23-15-34(26-22(23)12-17(28)13-31-26)39(36,37)20-5-3-2-4-6-20;1-17(2,3)25-16(24)23-10-8-15(9-11-23)22-13-14(12-21)20-26-18(4,5)19(6,7)27-20/h2-6,9-15H,7-8H2,1H3;12-13,15H,8-11,21H2,1-7H3/b;14-12?,22-13+.

What are the key properties of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate?

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate has a molecular weight of 992.75 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone;tert-butyl 4-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).