tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane

C125H134F16N18O29 — CID 158785612

IUPACtert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CCOC(C)=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.O=c1c([N+](=O)[O-])cccn1CC1=Nc2c(cc(F)c(F)c2Oc2ccc(F)cc2F)C1.[2H]CC
InChIInChI=1S/C36H37F4N5O8.C24H18F4N4O6.C24H20F4N4O4.C20H11F4N3O4.C11H18N2O5.C4H8O2.C2H6.4CH4/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5;1-24(2,3)38-23(34)31-16-10-14(27)19(28)21(37-17-7-6-12(25)9-13(17)26)20(16)29-18(31)11-30-8-4-5-15(22(30)33)32(35)36;1-24(2,3)36-23(34)32-16-10-14(27)19(28)21(35-17-7-6-12(25)9-13(17)26)20(16)30-18(32)11-31-8-4-5-15(29)22(31)33;21-11-3-4-16(13(22)8-11)31-19-17(24)14(23)7-10-6-12(25-18(10)19)9-26-5-1-2-15(20(26)28)27(29)30;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-3-6-4(2)5;1-2;;;;/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49);4-10H,11H2,1-3H3;4-10H,11,29H2,1-3H3;1-5,7-8H,6,9H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);3H2,1-2H3;1-2H3;4*1H4/b12-8+;;;;7-5+;;;;;;/t24-;;;;8-;;;;;;/m0...0....../s1/i;;;;;;1D;;;;
InChIKeyIRQJCEUHGWHISJ-VVLPUIGZSA-N
MW2657.52 g/mol
LogP24.68
Rot. Bonds33

About tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane (PubChem CID 158785612) has the molecular formula C125H134F16N18O29 and a molecular weight of 2657.52 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane
PubChem CID158785612
Molecular FormulaC125H134F16N18O29
Molecular Weight2657.52 g/mol
Exact Mass2655.94
IUPAC Nametert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane
SMILESC.C.C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CCOC(C)=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.O=c1c([N+](=O)[O-])cccn1CC1=Nc2c(cc(F)c(F)c2Oc2ccc(F)cc2F)C1.[2H]CC
InChIInChI=1S/C36H37F4N5O8.C24H18F4N4O6.C24H20F4N4O4.C20H11F4N3O4.C11H18N2O5.C4H8O2.C2H6.4CH4/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5;1-24(2,3)38-23(34)31-16-10-14(27)19(28)21(37-17-7-6-12(25)9-13(17)26)20(16)29-18(31)11-30-8-4-5-15(22(30)33)32(35)36;1-24(2,3)36-23(34)32-16-10-14(27)19(28)21(35-17-7-6-12(25)9-13(17)26)20(16)30-18(32)11-31-8-4-5-15(29)22(31)33;21-11-3-4-16(13(22)8-11)31-19-17(24)14(23)7-10-6-12(25-18(10)19)9-26-5-1-2-15(20(26)28)27(29)30;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-3-6-4(2)5;1-2;;;;/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49);4-10H,11H2,1-3H3;4-10H,11,29H2,1-3H3;1-5,7-8H,6,9H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);3H2,1-2H3;1-2H3;4*1H4/b12-8+;;;;7-5+;;;;;;/t24-;;;;8-;;;;;;/m0...0....../s1/i;;;;;;1D;;;;
InChIKeyIRQJCEUHGWHISJ-VVLPUIGZSA-N
XLogP24.68
TPSA579.89 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds33
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002657.52
LogP ≤ 524.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane with MolForge

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Related Compounds

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate
CID 159099964
3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 161405847
1-[1-ethyl-7-methoxy-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazol-5-yl]-2-(3-methylphenyl)ethanone;1-ethyl-N-(3-methylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide;1-ethyl-N-(2-methylpropyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide;1-[7-methoxy-1-methyl-2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzimidazol-5-yl]-2-(3-methylphenyl)ethanone
CID 167587572
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 158785613
tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
CID 158896525
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
CID 160804261
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
CID 161424575
3-amino-1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenoxy)methyl]-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
CID 157489809
N-[3-benzoyl-2-(5-nitrofuran-2-yl)benzimidazol-4-yl]benzamide;1-benzyl-2-(5-nitrofuran-2-yl)-7-phenylmethoxybenzimidazole;tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(5-nitrofuran-2-yl)benzimidazole-1-carboxylate
CID 158428831
acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid
CID 158791768
tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane
CID 158896524
acetonitrile;3-amino-1-[[5-fluoro-7-[(2-methylpropan-2-yl)oxy]-3H-indol-2-yl]methyl]pyridin-2-one;3-amino-1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterioethane;2-[[2-ethyl-6-fluoro-4-[(2-methylpropan-2-yl)oxy]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane;[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanol;1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-nitropyridin-2-one;methanol;3-nitro-1H-pyridin-2-one
CID 159532226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane?
The IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane (CID 158785612) is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane.
What is the SMILES notation for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane?
The canonical SMILES for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane is C.C.C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)nc2c(Oc3ccc(F)cc3F)c(F)c(F)cc21.CCOC(C)=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.O=c1c([N+](=O)[O-])cccn1CC1=Nc2c(cc(F)c(F)c2Oc2ccc(F)cc2F)C1.[2H]CC.
What is the InChIKey of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane?
The InChIKey is IRQJCEUHGWHISJ-VVLPUIGZSA-N. The full InChI is InChI=1S/C36H37F4N5O8.C24H18F4N4O6.C24H20F4N4O4.C20H11F4N3O4.C11H18N2O5.C4H8O2.C2H6.4CH4/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5;1-24(2,3)38-23(34)31-16-10-14(27)19(28)21(37-17-7-6-12(25)9-13(17)26)20(16)29-18(31)11-30-8-4-5-15(22(30)33)32(35)36;1-24(2,3)36-23(34)32-16-10-14(27)19(28)21(35-17-7-6-12(25)9-13(17)26)20(16)30-18(32)11-31-8-4-5-15(29)22(31)33;21-11-3-4-16(13(22)8-11)31-19-17(24)14(23)7-10-6-12(25-18(10)19)9-26-5-1-2-15(20(26)28)27(29)30;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-3-6-4(2)5;1-2;;;;/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49);4-10H,11H2,1-3H3;4-10H,11,29H2,1-3H3;1-5,7-8H,6,9H2;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);3H2,1-2H3;1-2H3;4*1H4/b12-8+;;;;7-5+;;;;;;/t24-;;;;8-;;;;;;/m0...0....../s1/i;;;;;;1D;;;;.
What are the key properties of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane?
tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane has a molecular weight of 2657.52 g/mol, XLogP of 24.68, 33 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,6-difluorobenzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-5,6-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate;tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate;deuterioethane;1-[[7-(2,4-difluorophenoxy)-5,6-difluoro-3H-indol-2-yl]methyl]-3-nitropyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;ethyl acetate;methane is sourced from PubChem (CID 158785612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).