3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate

C171H190BrN25O18S5 — CID 163923698

IUPAC3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(SC2CCCC2)n(-c2cccnc2)c1COc1ccc(C#CCO)c(C)c1.Cc1cc(OCc2c(C#CCO)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C#N)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C(N)=O)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2cnc(CC3CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1.[2H]C1([2H])C([2H])([2H])C([2H])(Sc2nc(Br)c(COc3ccc(C#CCOC(=O)NCCN4CCN(C(C)C)CC4)c(C)c3)n2-c2cccnc2)C([2H])([2H])C1([2H])C
InChIInChI=1S/C35H45BrN6O3S.C32H39N5O3.C27H29N3O4S.C27H27N3O3S.C25H26N4O3S.C25H24N4O2S/c1-25(2)41-18-16-40(17-19-41)15-14-38-35(43)44-20-6-7-28-10-11-30(22-27(28)4)45-24-32-33(36)39-34(46-31-12-9-26(3)21-31)42(32)29-8-5-13-37-23-29;1-24-19-30(12-11-26(24)9-6-18-39-32(38)35-27-13-16-36(2)17-14-27)40-23-29-22-34-31(20-25-7-3-4-8-25)37(29)28-10-5-15-33-21-28;1-3-33-26(32)25-24(18-34-22-13-12-20(8-7-15-31)19(2)16-22)30(21-9-6-14-28-17-21)27(29-25)35-23-10-4-5-11-23;1-20-17-23(13-12-21(20)7-5-15-31)33-19-26-25(11-6-16-32)29-27(34-24-9-2-3-10-24)30(26)22-8-4-14-28-18-22;1-17-14-20(11-10-18(17)6-5-13-30)32-16-22-23(24(26)31)28-25(33-21-8-2-3-9-21)29(22)19-7-4-12-27-15-19;1-18-14-21(11-10-19(18)6-5-13-30)31-17-24-23(15-26)28-25(32-22-8-2-3-9-22)29(24)20-7-4-12-27-16-20/h5,8,10-11,13,22-23,25-26,31H,9,12,14-21,24H2,1-4H3,(H,38,43);5,10-12,15,19,21-22,25,27H,3-4,7-8,13-14,16-18,20,23H2,1-2H3,(H,35,38);6,9,12-14,16-17,23,31H,3-5,10-11,15,18H2,1-2H3;4,8,12-14,17-18,24,31-32H,2-3,9-10,15-16,19H2,1H3;4,7,10-12,14-15,21,30H,2-3,8-9,13,16H2,1H3,(H2,26,31);4,7,10-12,14,16,22,30H,2-3,8-9,13,17H2,1H3/i9D2,12D2,21D2,26D,31D;;;;;
InChIKeyRCPYGTPEXJTBMQ-FEWHJCFQSA-N
MW3131.85 g/mol
LogP27.98
Rot. Bonds46

About 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate

3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate (PubChem CID 163923698) has the molecular formula C171H190BrN25O18S5 and a molecular weight of 3131.85 g/mol. Its IUPAC name is 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate.

Molecular Properties

Compound Name3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate
PubChem CID163923698
Molecular FormulaC171H190BrN25O18S5
Molecular Weight3131.85 g/mol
Exact Mass3128.30
IUPAC Name3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(SC2CCCC2)n(-c2cccnc2)c1COc1ccc(C#CCO)c(C)c1.Cc1cc(OCc2c(C#CCO)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C#N)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C(N)=O)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2cnc(CC3CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1.[2H]C1([2H])C([2H])([2H])C([2H])(Sc2nc(Br)c(COc3ccc(C#CCOC(=O)NCCN4CCN(C(C)C)CC4)c(C)c3)n2-c2cccnc2)C([2H])([2H])C1([2H])C
InChIInChI=1S/C35H45BrN6O3S.C32H39N5O3.C27H29N3O4S.C27H27N3O3S.C25H26N4O3S.C25H24N4O2S/c1-25(2)41-18-16-40(17-19-41)15-14-38-35(43)44-20-6-7-28-10-11-30(22-27(28)4)45-24-32-33(36)39-34(46-31-12-9-26(3)21-31)42(32)29-8-5-13-37-23-29;1-24-19-30(12-11-26(24)9-6-18-39-32(38)35-27-13-16-36(2)17-14-27)40-23-29-22-34-31(20-25-7-3-4-8-25)37(29)28-10-5-15-33-21-28;1-3-33-26(32)25-24(18-34-22-13-12-20(8-7-15-31)19(2)16-22)30(21-9-6-14-28-17-21)27(29-25)35-23-10-4-5-11-23;1-20-17-23(13-12-21(20)7-5-15-31)33-19-26-25(11-6-16-32)29-27(34-24-9-2-3-10-24)30(26)22-8-4-14-28-18-22;1-17-14-20(11-10-18(17)6-5-13-30)32-16-22-23(24(26)31)28-25(33-21-8-2-3-9-21)29(22)19-7-4-12-27-15-19;1-18-14-21(11-10-19(18)6-5-13-30)31-17-24-23(15-26)28-25(32-22-8-2-3-9-22)29(24)20-7-4-12-27-16-20/h5,8,10-11,13,22-23,25-26,31H,9,12,14-21,24H2,1-4H3,(H,38,43);5,10-12,15,19,21-22,25,27H,3-4,7-8,13-14,16-18,20,23H2,1-2H3,(H,35,38);6,9,12-14,16-17,23,31H,3-5,10-11,15,18H2,1-2H3;4,8,12-14,17-18,24,31-32H,2-3,9-10,15-16,19H2,1H3;4,7,10-12,14-15,21,30H,2-3,8-9,13,16H2,1H3,(H2,26,31);4,7,10-12,14,16,22,30H,2-3,8-9,13,17H2,1H3/i9D2,12D2,21D2,26D,31D;;;;;
InChIKeyRCPYGTPEXJTBMQ-FEWHJCFQSA-N
XLogP27.98
TPSA520.35 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003131.85
LogP ≤ 527.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate?
The IUPAC name of 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate (CID 163923698) is 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate.
What is the SMILES notation for 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate?
The canonical SMILES for 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate is CCOC(=O)c1nc(SC2CCCC2)n(-c2cccnc2)c1COc1ccc(C#CCO)c(C)c1.Cc1cc(OCc2c(C#CCO)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C#N)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2c(C(N)=O)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO.Cc1cc(OCc2cnc(CC3CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1.[2H]C1([2H])C([2H])([2H])C([2H])(Sc2nc(Br)c(COc3ccc(C#CCOC(=O)NCCN4CCN(C(C)C)CC4)c(C)c3)n2-c2cccnc2)C([2H])([2H])C1([2H])C.
What is the InChIKey of 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate?
The InChIKey is RCPYGTPEXJTBMQ-FEWHJCFQSA-N. The full InChI is InChI=1S/C35H45BrN6O3S.C32H39N5O3.C27H29N3O4S.C27H27N3O3S.C25H26N4O3S.C25H24N4O2S/c1-25(2)41-18-16-40(17-19-41)15-14-38-35(43)44-20-6-7-28-10-11-30(22-27(28)4)45-24-32-33(36)39-34(46-31-12-9-26(3)21-31)42(32)29-8-5-13-37-23-29;1-24-19-30(12-11-26(24)9-6-18-39-32(38)35-27-13-16-36(2)17-14-27)40-23-29-22-34-31(20-25-7-3-4-8-25)37(29)28-10-5-15-33-21-28;1-3-33-26(32)25-24(18-34-22-13-12-20(8-7-15-31)19(2)16-22)30(21-9-6-14-28-17-21)27(29-25)35-23-10-4-5-11-23;1-20-17-23(13-12-21(20)7-5-15-31)33-19-26-25(11-6-16-32)29-27(34-24-9-2-3-10-24)30(26)22-8-4-14-28-18-22;1-17-14-20(11-10-18(17)6-5-13-30)32-16-22-23(24(26)31)28-25(33-21-8-2-3-9-21)29(22)19-7-4-12-27-15-19;1-18-14-21(11-10-19(18)6-5-13-30)31-17-24-23(15-26)28-25(32-22-8-2-3-9-22)29(24)20-7-4-12-27-16-20/h5,8,10-11,13,22-23,25-26,31H,9,12,14-21,24H2,1-4H3,(H,38,43);5,10-12,15,19,21-22,25,27H,3-4,7-8,13-14,16-18,20,23H2,1-2H3,(H,35,38);6,9,12-14,16-17,23,31H,3-5,10-11,15,18H2,1-2H3;4,8,12-14,17-18,24,31-32H,2-3,9-10,15-16,19H2,1H3;4,7,10-12,14-15,21,30H,2-3,8-9,13,16H2,1H3,(H2,26,31);4,7,10-12,14,16,22,30H,2-3,8-9,13,17H2,1H3/i9D2,12D2,21D2,26D,31D;;;;;.
What are the key properties of 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate?
3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate has a molecular weight of 3131.85 g/mol, XLogP of 27.98, 46 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-bromo-2-(1,2,2,3,3,4,5,5-octadeuterio-4-methylcyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate;3-[4-[[2-(cyclopentylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carbonitrile;2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxamide;3-[4-[[2-cyclopentylsulfanyl-5-(3-hydroxyprop-1-ynyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-yn-1-ol;ethyl 2-cyclopentylsulfanyl-5-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenoxy]methyl]-1-pyridin-3-ylimidazole-4-carboxylate is sourced from PubChem (CID 163923698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).