[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

C33H45FN6O6SSi — CID 172601916

IUPAC[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C33H45FN6O6SSi/c1-33(2,3)45-32(41)37-26-13-10-14-27(29(26)46-47(4,42)43)40-28-19-22(30-35-20-39(38-30)21-44-17-18-48(5,6)7)15-16-25(28)36-31(40)23-11-8-9-12-24(23)34/h8-9,11-12,15-16,19-20,26-27,29H,10,13-14,17-18,21H2,1-7H3,(H,37,41)/t26-,27+,29-/m0/s1
InChIKeyWCGIPJDNPTYYIC-GKRYNVPLSA-N
MW700.91 g/mol
LogP6.38
Rot. Bonds11

About [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (PubChem CID 172601916) has the molecular formula C33H45FN6O6SSi and a molecular weight of 700.91 g/mol. Its IUPAC name is [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
PubChem CID172601916
Molecular FormulaC33H45FN6O6SSi
Molecular Weight700.91 g/mol
Exact Mass700.29
IUPAC Name[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C33H45FN6O6SSi/c1-33(2,3)45-32(41)37-26-13-10-14-27(29(26)46-47(4,42)43)40-28-19-22(30-35-20-39(38-30)21-44-17-18-48(5,6)7)15-16-25(28)36-31(40)23-11-8-9-12-24(23)34/h8-9,11-12,15-16,19-20,26-27,29H,10,13-14,17-18,21H2,1-7H3,(H,37,41)/t26-,27+,29-/m0/s1
InChIKeyWCGIPJDNPTYYIC-GKRYNVPLSA-N
XLogP6.38
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate with MolForge

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Related Compounds

[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 175902521
tert-butyl 3-[1-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]oxypyrazole-1-carboxylate
CID 175902476
tert-butyl N-[(1S,3R)-3-[6-(2,3-dihydrofuran-5-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
CID 168886260
tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate
CID 175902536
5-chloro-N-[(1S,2R,3R)-3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]-2-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
CID 168885420
3-[2-(2-fluorophenyl)-6-pyrimidin-2-ylbenzimidazol-1-yl]cyclohexan-1-amine
CID 168886146
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
2-[[3-(2-methoxyphenyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 162718102
tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate
CID 150044617
2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 69350562
tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
CID 172698350
tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 104844649

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (CID 172601916) is [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3ccc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The InChIKey is WCGIPJDNPTYYIC-GKRYNVPLSA-N. The full InChI is InChI=1S/C33H45FN6O6SSi/c1-33(2,3)45-32(41)37-26-13-10-14-27(29(26)46-47(4,42)43)40-28-19-22(30-35-20-39(38-30)21-44-17-18-48(5,6)7)15-16-25(28)36-31(40)23-11-8-9-12-24(23)34/h8-9,11-12,15-16,19-20,26-27,29H,10,13-14,17-18,21H2,1-7H3,(H,37,41)/t26-,27+,29-/m0/s1.
What are the key properties of [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
[(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate has a molecular weight of 700.91 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-2-[2-(2-fluorophenyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]benzimidazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 172601916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).