2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane

C95H125BBrF9N12O14S3Si2 — CID 159265922

About 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane

2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane (PubChem CID 159265922) has the molecular formula C95H125BBrF9N12O14S3Si2 and a molecular weight of 2073.19 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane
• PubChem CID: 159265922
• Molecular Formula: C95H125BBrF9N12O14S3Si2
• Molecular Weight: 2073.19 g/mol
• Exact Mass: 2070.73
• IUPAC Name: 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane
• SMILES: CC1(C)OB(c2ccc(C3=CCC(N=S(C)(C)=O)CC3)cc2)OC1(C)C.CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(C5=CCC(N=S(C)(C)=O)CC5)cc4)c(F)cc3n2COCC[Si](C)(C)C)C1(F)F.CC[C@H]1OC[C@@H](Oc2nc3nc(Br)c(F)cc3n2COCC[Si](C)(C)C)C1(F)F.CS(C)(=O)=NC1CC=C(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)CC1
• InChI: InChI=1S/C32H43F3N4O4SSi.C25H27F3N4O4S.C20H30BNO3S.C18H25BrF3N3O3Si/c1-7-27-32(34,35)28(19-42-27)43-31-37-30-26(39(31)20-41-16-17-45(4,5)6)18-25(33)29(36-30)23-10-8-21(9-11-23)22-12-14-24(15-13-22)38-44(2,3)40;1-37(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(26)11-19-23(30-22)31-24(29-19)36-21-13-35-20(12-33)25(21,27)28;1-19(2)20(3,4)25-21(24-19)17-11-7-15(8-12-17)16-9-13-18(14-10-16)22-26(5,6)23;1-5-13-18(21,22)14(9-27-13)28-17-24-16-12(8-11(20)15(19)23-16)25(17)10-26-6-7-29(2,3)4/h8-12,18,24,27-28H,7,13-17,19-20H2,1-6H3;3-7,11,17,20-21,33H,8-10,12-13H2,1-2H3,(H,29,30,31);7-9,11-12,18H,10,13-14H2,1-6H3;8,13-14H,5-7,9-10H2,1-4H3/t24?,27-,28-;17?,20-,21-;;13-,14-/m11.1/s1
• InChIKey: KXCDIWLZLQMBKU-BCMSVJKNSA-N
• XLogP: 20.09
• TPSA: 303.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.19
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane?

The IUPAC name of 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane (CID 159265922) is 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane.

What is the SMILES notation for 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane?

The canonical SMILES for 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane is CC1(C)OB(c2ccc(C3=CCC(N=S(C)(C)=O)CC3)cc2)OC1(C)C.CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(C5=CCC(N=S(C)(C)=O)CC5)cc4)c(F)cc3n2COCC[Si](C)(C)C)C1(F)F.CC[C@H]1OC[C@@H](Oc2nc3nc(Br)c(F)cc3n2COCC[Si](C)(C)C)C1(F)F.CS(C)(=O)=NC1CC=C(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)CC1.

What is the InChIKey of 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane?

The InChIKey is KXCDIWLZLQMBKU-BCMSVJKNSA-N. The full InChI is InChI=1S/C32H43F3N4O4SSi.C25H27F3N4O4S.C20H30BNO3S.C18H25BrF3N3O3Si/c1-7-27-32(34,35)28(19-42-27)43-31-37-30-26(39(31)20-41-16-17-45(4,5)6)18-25(33)29(36-30)23-10-8-21(9-11-23)22-12-14-24(15-13-22)38-44(2,3)40;1-37(2,34)32-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(26)11-19-23(30-22)31-24(29-19)36-21-13-35-20(12-33)25(21,27)28;1-19(2)20(3,4)25-21(24-19)17-11-7-15(8-12-17)16-9-13-18(14-10-16)22-26(5,6)23;1-5-13-18(21,22)14(9-27-13)28-17-24-16-12(8-11(20)15(19)23-16)25(17)10-26-6-7-29(2,3)4/h8-12,18,24,27-28H,7,13-17,19-20H2,1-6H3;3-7,11,17,20-21,33H,8-10,12-13H2,1-2H3,(H,29,30,31);7-9,11-12,18H,10,13-14H2,1-6H3;8,13-14H,5-7,9-10H2,1-4H3/t24?,27-,28-;17?,20-,21-;;13-,14-/m11.1/s1.

What are the key properties of 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane?

2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane has a molecular weight of 2073.19 g/mol, XLogP of 20.09, 28 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoroimidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;dimethyl-oxo-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-yl]imino-λ6-sulfane is sourced from PubChem (CID 159265922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).