4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C139H137F6N27O12 — CID 164972429

IUPAC4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(F)c2nc(CN3CCC(c4ccc(F)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc2c(cc1-c1cnn(C)c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/2C36H36FN7O3.C35H35FN8O3.C32H30F3N5O3/c1-23(45)27-17-29(32-10-12-42(2)41-32)36-33(18-27)44(20-28-11-15-46-28)34(40-36)21-43-13-8-25(9-14-43)31-4-3-5-35(39-31)47-22-26-7-6-24(19-38)16-30(26)37;1-23(45)29-16-34-33(15-30(29)27-18-39-42(2)19-27)40-35(44(34)20-28-10-13-46-28)21-43-11-8-25(9-12-43)32-4-3-5-36(41-32)47-22-26-7-6-24(17-38)14-31(26)37;1-23(45)26-17-28(30-8-10-41(2)40-30)35-31(18-26)44(20-27-9-15-46-27)33(39-35)21-42-11-13-43(14-12-42)32-4-3-5-34(38-32)47-22-25-7-6-24(19-37)16-29(25)36;1-19(41)23-13-27(35)31-29(14-23)40(16-24-8-11-42-24)30(38-31)17-39-9-6-21(7-10-39)28-5-4-25(33)32(37-28)43-18-22-3-2-20(15-36)12-26(22)34/h3-7,10,12,16-18,25,28H,8-9,11,13-15,20-22H2,1-2H3;3-7,14-16,18-19,25,28H,8-13,20-22H2,1-2H3;3-8,10,16-18,27H,9,11-15,20-22H2,1-2H3;2-5,12-14,21,24H,6-11,16-18H2,1H3/t2*28-;27-;24-/m0000/s1
InChIKeyDHWNMRMIXMIBHO-FLNYGYHRSA-N
MW2491.79 g/mol
LogP21.99
Rot. Bonds39

About 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 164972429) has the molecular formula C139H137F6N27O12 and a molecular weight of 2491.79 g/mol. Its IUPAC name is 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID164972429
Molecular FormulaC139H137F6N27O12
Molecular Weight2491.79 g/mol
Exact Mass2490.08
IUPAC Name4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(F)c2nc(CN3CCC(c4ccc(F)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc2c(cc1-c1cnn(C)c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/2C36H36FN7O3.C35H35FN8O3.C32H30F3N5O3/c1-23(45)27-17-29(32-10-12-42(2)41-32)36-33(18-27)44(20-28-11-15-46-28)34(40-36)21-43-13-8-25(9-14-43)31-4-3-5-35(39-31)47-22-26-7-6-24(19-38)16-30(26)37;1-23(45)29-16-34-33(15-30(29)27-18-39-42(2)19-27)40-35(44(34)20-28-10-13-46-28)21-43-11-8-25(9-12-43)32-4-3-5-36(41-32)47-22-26-7-6-24(17-38)14-31(26)37;1-23(45)26-17-28(30-8-10-41(2)40-30)35-31(18-26)44(20-27-9-15-46-27)33(39-35)21-42-11-13-43(14-12-42)32-4-3-5-34(38-32)47-22-25-7-6-24(19-37)16-29(25)36;1-19(41)23-13-27(35)31-29(14-23)40(16-24-8-11-42-24)30(38-31)17-39-9-6-21(7-10-39)28-5-4-25(33)32(37-28)43-18-22-3-2-20(15-36)12-26(22)34/h3-7,10,12,16-18,25,28H,8-9,11,13-15,20-22H2,1-2H3;3-7,14-16,18-19,25,28H,8-13,20-22H2,1-2H3;3-8,10,16-18,27H,9,11-15,20-22H2,1-2H3;2-5,12-14,21,24H,6-11,16-18H2,1H3/t2*28-;27-;24-/m0000/s1
InChIKeyDHWNMRMIXMIBHO-FLNYGYHRSA-N
XLogP21.99
TPSA429.78 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002491.79
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164972430
4-[[6-[4-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165008701
4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165065548
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylate
CID 163370782
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587673
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-cycloprop-2-yn-1-yl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866553
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 176656114
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866551
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164787168
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938627
2-[[4-[6-[(4-ethynyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170267182

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 164972429) is 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is CC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(-c2ccn(C)n2)c2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc(F)c2nc(CN3CCC(c4ccc(F)c(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CC(=O)c1cc2c(cc1-c1cnn(C)c1)nc(CN1CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is DHWNMRMIXMIBHO-FLNYGYHRSA-N. The full InChI is InChI=1S/2C36H36FN7O3.C35H35FN8O3.C32H30F3N5O3/c1-23(45)27-17-29(32-10-12-42(2)41-32)36-33(18-27)44(20-28-11-15-46-28)34(40-36)21-43-13-8-25(9-14-43)31-4-3-5-35(39-31)47-22-26-7-6-24(19-38)16-30(26)37;1-23(45)29-16-34-33(15-30(29)27-18-39-42(2)19-27)40-35(44(34)20-28-10-13-46-28)21-43-11-8-25(9-12-43)32-4-3-5-36(41-32)47-22-26-7-6-24(17-38)14-31(26)37;1-23(45)26-17-28(30-8-10-41(2)40-30)35-31(18-26)44(20-27-9-15-46-27)33(39-35)21-42-11-13-43(14-12-42)32-4-3-5-34(38-32)47-22-25-7-6-24(19-37)16-29(25)36;1-19(41)23-13-27(35)31-29(14-23)40(16-24-8-11-42-24)30(38-31)17-39-9-6-21(7-10-39)28-5-4-25(33)32(37-28)43-18-22-3-2-20(15-36)12-26(22)34/h3-7,10,12,16-18,25,28H,8-9,11,13-15,20-22H2,1-2H3;3-7,14-16,18-19,25,28H,8-13,20-22H2,1-2H3;3-8,10,16-18,27H,9,11-15,20-22H2,1-2H3;2-5,12-14,21,24H,6-11,16-18H2,1H3/t2*28-;27-;24-/m0000/s1.
What are the key properties of 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 2491.79 g/mol, XLogP of 21.99, 39 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-4-(1-methylpyrazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[1-[[6-acetyl-5-(1-methylpyrazol-4-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 164972429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).