tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde

C181H179BCl5F10N25O23 — CID 160618112

IUPACtert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.Clc1cccc(Cl)n1.O=CC(F)(F)F.[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C35H36FN5O4.C31H28FN5O4.C23H24FN3O3.C18H16FN3O.C17H21ClN2O3.C16H28BNO4.2C13H8ClFN2O.C8H6FNO.C5H3Cl2N.C2HF3O/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36;1-33-23-7-5-22(25(32)16-23)19-41-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-21(31(38)39)15-28(27)37(29)17-24-11-14-40-24;1-23(2,3)30-22(28)27-12-10-16(11-13-27)20-6-5-7-21(26-20)29-15-17-8-9-18(25-4)14-19(17)24;1-20-15-6-5-14(16(19)11-15)12-23-18-4-2-3-17(22-18)13-7-9-21-10-8-13;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;3-2(4,5)1-6/h5-12,18-19,27H,13-17,20-22H2,1-3H3;2-9,15-16,24H,10-14,17-19H2,(H,38,39);5-10,14H,11-13,15H2,1-3H3;2-7,11,21H,8-10,12H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;2*2-7H,8H2;2-4,11H,5H2;1-3H;1H/t27-;24-;;;12-;;;;;;/m00..0....../s1
InChIKeyRGIUQWKGDVVTRB-HWEWZBTCSA-N
MW3450.63 g/mol
LogP41.03
Rot. Bonds38

About tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde

tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde (PubChem CID 160618112) has the molecular formula C181H179BCl5F10N25O23 and a molecular weight of 3450.63 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde
PubChem CID160618112
Molecular FormulaC181H179BCl5F10N25O23
Molecular Weight3450.63 g/mol
Exact Mass3446.20
IUPAC Nametert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.Clc1cccc(Cl)n1.O=CC(F)(F)F.[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C35H36FN5O4.C31H28FN5O4.C23H24FN3O3.C18H16FN3O.C17H21ClN2O3.C16H28BNO4.2C13H8ClFN2O.C8H6FNO.C5H3Cl2N.C2HF3O/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36;1-33-23-7-5-22(25(32)16-23)19-41-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-21(31(38)39)15-28(27)37(29)17-24-11-14-40-24;1-23(2,3)30-22(28)27-12-10-16(11-13-27)20-6-5-7-21(26-20)29-15-17-8-9-18(25-4)14-19(17)24;1-20-15-6-5-14(16(19)11-15)12-23-18-4-2-3-17(22-18)13-7-9-21-10-8-13;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;3-2(4,5)1-6/h5-12,18-19,27H,13-17,20-22H2,1-3H3;2-9,15-16,24H,10-14,17-19H2,(H,38,39);5-10,14H,11-13,15H2,1-3H3;2-7,11,21H,8-10,12H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;2*2-7H,8H2;2-4,11H,5H2;1-3H;1H/t27-;24-;;;12-;;;;;;/m00..0....../s1
InChIKeyRGIUQWKGDVVTRB-HWEWZBTCSA-N
XLogP41.03
TPSA480.53 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds38
Heavy Atoms245
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003450.63
LogP ≤ 541.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde (CID 160618112) is tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.Clc1cccc(Cl)n1.O=CC(F)(F)F.[C-]#[N+]c1ccc(CO)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(Cl)n2)c(F)c1.
What is the InChIKey of tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde?
The InChIKey is RGIUQWKGDVVTRB-HWEWZBTCSA-N. The full InChI is InChI=1S/C35H36FN5O4.C31H28FN5O4.C23H24FN3O3.C18H16FN3O.C17H21ClN2O3.C16H28BNO4.2C13H8ClFN2O.C8H6FNO.C5H3Cl2N.C2HF3O/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36;1-33-23-7-5-22(25(32)16-23)19-41-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-21(31(38)39)15-28(27)37(29)17-24-11-14-40-24;1-23(2,3)30-22(28)27-12-10-16(11-13-27)20-6-5-7-21(26-20)29-15-17-8-9-18(25-4)14-19(17)24;1-20-15-6-5-14(16(19)11-15)12-23-18-4-2-3-17(22-18)13-7-9-21-10-8-13;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;2*1-16-10-6-5-9(11(15)7-10)8-18-13-4-2-3-12(14)17-13;1-10-7-3-2-6(5-11)8(9)4-7;6-4-2-1-3-5(7)8-4;3-2(4,5)1-6/h5-12,18-19,27H,13-17,20-22H2,1-3H3;2-9,15-16,24H,10-14,17-19H2,(H,38,39);5-10,14H,11-13,15H2,1-3H3;2-7,11,21H,8-10,12H2;4-5,8,12H,6-7,9-10H2,1-3H3;8H,9-11H2,1-7H3;2*2-7H,8H2;2-4,11H,5H2;1-3H;1H/t27-;24-;;;12-;;;;;;/m00..0....../s1.
What are the key properties of tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde has a molecular weight of 3450.63 g/mol, XLogP of 41.03, 38 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine);2,6-dichloropyridine;(2-fluoro-4-isocyanophenyl)methanol;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(2-fluoro-4-isocyanophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160618112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).