1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

C74H76BClF2N10O10S2 — CID 159853721

About 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 159853721) has the molecular formula C74H76BClF2N10O10S2 and a molecular weight of 1413.88 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 159853721
• Molecular Formula: C74H76BClF2N10O10S2
• Molecular Weight: 1413.88 g/mol
• Exact Mass: 1412.49
• IUPAC Name: 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CC(C)(C)n1c(-c2ccccc2)nc2nc(Cl)ccc21.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)nc(-c3ccccc3)n4C(C)(C)C)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C34H32FN5O4S.C24H28BFN2O6S.C16H16ClN3/c1-34(2,3)40-26-17-16-25(37-31(26)38-32(40)21-10-8-7-9-11-21)23-18-24-28(19-27(23)39(5)45(6,42)43)44-30(29(24)33(41)36-4)20-12-14-22(35)15-13-20;1-23(2)24(3,4)34-25(33-23)17-12-16-19(13-18(17)28(6)35(7,30)31)32-21(20(16)22(29)27-5)14-8-10-15(26)11-9-14;1-16(2,3)20-12-9-10-13(17)18-14(12)19-15(20)11-7-5-4-6-8-11/h7-19H,1-6H3,(H,36,41);8-13H,1-7H3,(H,27,29);4-10H,1-3H3
• InChIKey: NQGMGKKEYDFQEQ-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 239.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.88
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (CID 159853721) is 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is CC(C)(C)n1c(-c2ccccc2)nc2nc(Cl)ccc21.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)nc(-c3ccccc3)n4C(C)(C)C)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is NQGMGKKEYDFQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4S.C24H28BFN2O6S.C16H16ClN3/c1-34(2,3)40-26-17-16-25(37-31(26)38-32(40)21-10-8-7-9-11-21)23-18-24-28(19-27(23)39(5)45(6,42)43)44-30(29(24)33(41)36-4)20-12-14-22(35)15-13-20;1-23(2)24(3,4)34-25(33-23)17-12-16-19(13-18(17)28(6)35(7,30)31)32-21(20(16)22(29)27-5)14-8-10-15(26)11-9-14;1-16(2,3)20-12-9-10-13(17)18-14(12)19-15(20)11-7-5-4-6-8-11/h7-19H,1-6H3,(H,36,41);8-13H,1-7H3,(H,27,29);4-10H,1-3H3.

What are the key properties of 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 1413.88 g/mol, XLogP of 14.63, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-chloro-2-phenylimidazo[4,5-b]pyridine;5-(1-tert-butyl-2-phenylimidazo[4,5-b]pyridin-5-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159853721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).