5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C94H120BBrF4N16O10 — CID 157058583

About 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate

5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 157058583) has the molecular formula C94H120BBrF4N16O10 and a molecular weight of 1800.80 g/mol. Its IUPAC name is 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 157058583
• Molecular Formula: C94H120BBrF4N16O10
• Molecular Weight: 1800.80 g/mol
• Exact Mass: 1798.86
• IUPAC Name: 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](F)C3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.CNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)cc3ncn(C(C)C)c23)c(F)cc1C.CNC(=O)c1cc(Nc2nc(Br)cc3ncn(C(C)C)c23)c(F)cc1C
• InChI: InChI=1S/C44H54F2N8O4.C32H47BFN3O5.C18H19BrFN5O/c1-25(2)53-24-48-36-22-34(49-39(38(36)53)50-35-21-31(40(55)47-7)26(3)17-33(35)46)27-10-11-32-37(18-27)54(30-19-29(20-30)52-14-8-9-28(45)23-52)41(56)44(32)12-15-51(16-13-44)42(57)58-43(4,5)6;1-29(2,3)40-28(39)35-15-12-32(13-16-35)25-11-10-21(33-41-30(4,5)31(6,7)42-33)17-26(25)37(27(32)38)24-18-23(19-24)36-14-8-9-22(34)20-36;1-9(2)25-8-22-14-7-15(19)24-17(16(14)25)23-13-6-11(18(26)21-4)10(3)5-12(13)20/h10-11,17-18,21-22,24-25,28-30H,8-9,12-16,19-20,23H2,1-7H3,(H,47,55)(H,49,50);10-11,17,22-24H,8-9,12-16,18-20H2,1-7H3;5-9H,1-4H3,(H,21,26)(H,23,24)/t28-,29?,30?;22-,23?,24?;/m11./s1
• InChIKey: ABAWZQCMZVGSQZ-OBRPLMOKSA-N
• XLogP: 16.70
• TPSA: 268.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.80
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 157058583) is 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC[C@@H](F)C3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.CNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC[C@@H](F)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)cc3ncn(C(C)C)c23)c(F)cc1C.CNC(=O)c1cc(Nc2nc(Br)cc3ncn(C(C)C)c23)c(F)cc1C.

What is the InChIKey of 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

The InChIKey is ABAWZQCMZVGSQZ-OBRPLMOKSA-N. The full InChI is InChI=1S/C44H54F2N8O4.C32H47BFN3O5.C18H19BrFN5O/c1-25(2)53-24-48-36-22-34(49-39(38(36)53)50-35-21-31(40(55)47-7)26(3)17-33(35)46)27-10-11-32-37(18-27)54(30-19-29(20-30)52-14-8-9-28(45)23-52)41(56)44(32)12-15-51(16-13-44)42(57)58-43(4,5)6;1-29(2,3)40-28(39)35-15-12-32(13-16-35)25-11-10-21(33-41-30(4,5)31(6,7)42-33)17-26(25)37(27(32)38)24-18-23(19-24)36-14-8-9-22(34)20-36;1-9(2)25-8-22-14-7-15(19)24-17(16(14)25)23-13-6-11(18(26)21-4)10(3)5-12(13)20/h10-11,17-18,21-22,24-25,28-30H,8-9,12-16,19-20,23H2,1-7H3,(H,47,55)(H,49,50);10-11,17,22-24H,8-9,12-16,18-20H2,1-7H3;5-9H,1-4H3,(H,21,26)(H,23,24)/t28-,29?,30?;22-,23?,24?;/m11./s1.

What are the key properties of 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate?

5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 1800.80 g/mol, XLogP of 16.70, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-bromo-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl)amino]-4-fluoro-N,2-dimethylbenzamide;tert-butyl 6-[4-[2-fluoro-4-methyl-5-(methylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate;tert-butyl 1-[3-[(3R)-3-fluoropiperidin-1-yl]cyclobutyl]-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 157058583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).