tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium

C138H173Cl4F5IN21O28PS6SiTi- — CID 160685133

IUPACtert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium
SMILESC.C.C.C.C.C.C.C.CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cc(Cl)cnc21.CN(C)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1.COc1cc(C(O)c2c[n-]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1O.COc1cc(C=O)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.P=S.[Ti]
InChIInChI=1S/C30H30ClFN5O7S.C25H23ClFN5O4S.C23H26FN3O7S.C18H18FN3O5S.C16H24ClIN2Si.C10H12ClN3O2S.C8H7FO3.8CH4.HPS.Ti/c1-30(2,3)44-29(39)37-23-8-7-17(45(40,41)36(4)5)10-22(23)35-26(37)15-43-25-12-21(32)19(11-24(25)42-6)27(38)20-14-34-28-18(20)9-16(31)13-33-28;1-32(2)37(33,34)17-4-5-20-21(9-17)31-24(30-20)13-36-23-10-19(27)14(7-22(23)35-3)6-15-11-28-25-18(15)8-16(26)12-29-25;1-23(2,3)34-22(29)27-18-8-7-15(35(30,31)26(4)5)10-17(18)25-21(27)13-33-20-11-16(24)14(12-28)9-19(20)32-6;1-22(2)28(24,25)12-4-5-14-15(7-12)21-18(20-14)10-27-17-8-13(19)11(9-23)6-16(17)26-3;1-10(2)21(11(3)4,12(5)6)20-9-15(18)14-7-13(17)8-19-16(14)20;1-14(2)17(15,16)7-3-4-8-9(5-7)13-10(6-11)12-8;1-12-8-2-5(4-10)6(9)3-7(8)11;;;;;;;;;1-2;/h7-14,27,38H,15H2,1-6H3;4-5,7-12H,6,13H2,1-3H3,(H,28,29)(H,30,31);7-12H,13H2,1-6H3;4-9H,10H2,1-3H3,(H,20,21);7-12H,1-6H3;3-5H,6H2,1-2H3,(H,12,13);2-4,11H,1H3;8*1H4;1H;/q-1;;;;;;;;;;;;;;;;
InChIKeyUXUSBOMUNVPNLW-UHFFFAOYSA-N
MW3237.06 g/mol
LogP30.56
Rot. Bonds39

About tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium

tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium (PubChem CID 160685133) has the molecular formula C138H173Cl4F5IN21O28PS6SiTi- and a molecular weight of 3237.06 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium
PubChem CID160685133
Molecular FormulaC138H173Cl4F5IN21O28PS6SiTi-
Molecular Weight3237.06 g/mol
Exact Mass3232.78
IUPAC Nametert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium
SMILESC.C.C.C.C.C.C.C.CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cc(Cl)cnc21.CN(C)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1.COc1cc(C(O)c2c[n-]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1O.COc1cc(C=O)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.P=S.[Ti]
InChIInChI=1S/C30H30ClFN5O7S.C25H23ClFN5O4S.C23H26FN3O7S.C18H18FN3O5S.C16H24ClIN2Si.C10H12ClN3O2S.C8H7FO3.8CH4.HPS.Ti/c1-30(2,3)44-29(39)37-23-8-7-17(45(40,41)36(4)5)10-22(23)35-26(37)15-43-25-12-21(32)19(11-24(25)42-6)27(38)20-14-34-28-18(20)9-16(31)13-33-28;1-32(2)37(33,34)17-4-5-20-21(9-17)31-24(30-20)13-36-23-10-19(27)14(7-22(23)35-3)6-15-11-28-25-18(15)8-16(26)12-29-25;1-23(2,3)34-22(29)27-18-8-7-15(35(30,31)26(4)5)10-17(18)25-21(27)13-33-20-11-16(24)14(12-28)9-19(20)32-6;1-22(2)28(24,25)12-4-5-14-15(7-12)21-18(20-14)10-27-17-8-13(19)11(9-23)6-16(17)26-3;1-10(2)21(11(3)4,12(5)6)20-9-15(18)14-7-13(17)8-19-16(14)20;1-14(2)17(15,16)7-3-4-8-9(5-7)13-10(6-11)12-8;1-12-8-2-5(4-10)6(9)3-7(8)11;;;;;;;;;1-2;/h7-14,27,38H,15H2,1-6H3;4-5,7-12H,6,13H2,1-3H3,(H,28,29)(H,30,31);7-12H,13H2,1-6H3;4-9H,10H2,1-3H3,(H,20,21);7-12H,1-6H3;3-5H,6H2,1-2H3,(H,12,13);2-4,11H,1H3;8*1H4;1H;/q-1;;;;;;;;;;;;;;;;
InChIKeyUXUSBOMUNVPNLW-UHFFFAOYSA-N
XLogP30.56
TPSA609.41 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds39
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003237.06
LogP ≤ 530.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-chloro-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(pyrrolo[2,3-b]pyridin-1-id-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate;4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-2-fluoro-5-methoxybenzaldehyde;6-chloro-2-(chloromethyl)-1H-benzimidazole;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;3-iodopyrrolo[2,3-b]pyridin-1-ide;methane;sulfanylidenephosphane;titanium
CID 157495283
4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxybenzaldehyde;5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-ide;2-(chloromethyl)-1H-benzimidazole;(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-[2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1-methylbenzimidazole;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;2-fluoro-5-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]benzaldehyde;methane;sulfanylidenephosphane;titanium
CID 158087310
5-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]-2-fluoro-5-methoxybenzaldehyde;5,6-dichloro-2-(chloromethyl)-1H-benzimidazole;5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole;5,6-dichloro-2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-1H-benzimidazole;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane
CID 158910330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium?
The IUPAC name of tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium (CID 160685133) is tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium.
What is the SMILES notation for tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium?
The canonical SMILES for tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium is C.C.C.C.C.C.C.C.CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cc(Cl)cnc21.CN(C)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1.COc1cc(C(O)c2c[n-]c3ncc(Cl)cc23)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1O.COc1cc(C=O)c(F)cc1OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C(=O)OC(C)(C)C.COc1cc(C=O)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1.P=S.[Ti].
What is the InChIKey of tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium?
The InChIKey is UXUSBOMUNVPNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN5O7S.C25H23ClFN5O4S.C23H26FN3O7S.C18H18FN3O5S.C16H24ClIN2Si.C10H12ClN3O2S.C8H7FO3.8CH4.HPS.Ti/c1-30(2,3)44-29(39)37-23-8-7-17(45(40,41)36(4)5)10-22(23)35-26(37)15-43-25-12-21(32)19(11-24(25)42-6)27(38)20-14-34-28-18(20)9-16(31)13-33-28;1-32(2)37(33,34)17-4-5-20-21(9-17)31-24(30-20)13-36-23-10-19(27)14(7-22(23)35-3)6-15-11-28-25-18(15)8-16(26)12-29-25;1-23(2,3)34-22(29)27-18-8-7-15(35(30,31)26(4)5)10-17(18)25-21(27)13-33-20-11-16(24)14(12-28)9-19(20)32-6;1-22(2)28(24,25)12-4-5-14-15(7-12)21-18(20-14)10-27-17-8-13(19)11(9-23)6-16(17)26-3;1-10(2)21(11(3)4,12(5)6)20-9-15(18)14-7-13(17)8-19-16(14)20;1-14(2)17(15,16)7-3-4-8-9(5-7)13-10(6-11)12-8;1-12-8-2-5(4-10)6(9)3-7(8)11;;;;;;;;;1-2;/h7-14,27,38H,15H2,1-6H3;4-5,7-12H,6,13H2,1-3H3,(H,28,29)(H,30,31);7-12H,13H2,1-6H3;4-9H,10H2,1-3H3,(H,20,21);7-12H,1-6H3;3-5H,6H2,1-2H3,(H,12,13);2-4,11H,1H3;8*1H4;1H;/q-1;;;;;;;;;;;;;;;;.
What are the key properties of tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium?
tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium has a molecular weight of 3237.06 g/mol, XLogP of 30.56, 39 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(5-chloropyrrolo[2,3-b]pyridin-1-id-3-yl)-hydroxymethyl]-5-fluoro-2-methoxyphenoxy]methyl]-5-(dimethylsulfamoyl)benzimidazole-1-carboxylate;tert-butyl 5-(dimethylsulfamoyl)-2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]benzimidazole-1-carboxylate;(5-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;2-(chloromethyl)-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[[4-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-5-fluoro-2-methoxyphenoxy]methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-[(5-fluoro-4-formyl-2-methoxyphenoxy)methyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide;2-fluoro-4-hydroxy-5-methoxybenzaldehyde;methane;sulfanylidenephosphane;titanium is sourced from PubChem (CID 160685133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).