[(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

C32H44FN7O6SSi — CID 175902521

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C32H44FN7O6SSi/c1-32(2,3)45-31(41)37-23-13-10-14-26(28(23)46-47(4,42)43)40-27-17-24(29-35-19-39(38-29)20-44-15-16-48(5,6)7)34-18-25(27)36-30(40)21-11-8-9-12-22(21)33/h8-9,11-12,17-19,23,26,28H,10,13-16,20H2,1-7H3,(H,37,41)/t23-,26+,28-/m0/s1
InChIKeyHSDQZGFUWOCJNY-AQHOXQCLSA-N
MW701.90 g/mol
LogP5.77
Rot. Bonds11

About [(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

[(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 (PubChem CID 175902521) has the molecular formula C32H44FN7O6SSi and a molecular weight of 701.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175902521
Molecular FormulaC32H44FN7O6SSi
Molecular Weight701.90 g/mol
Exact Mass701.28
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn(COCC[Si](C)(C)C)n4)cc32)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C32H44FN7O6SSi/c1-32(2,3)45-31(41)37-23-13-10-14-26(28(23)46-47(4,42)43)40-27-17-24(29-35-19-39(38-29)20-44-15-16-48(5,6)7)34-18-25(27)36-30(40)21-11-8-9-12-22(21)33/h8-9,11-12,17-19,23,26,28H,10,13-16,20H2,1-7H3,(H,37,41)/t23-,26+,28-/m0/s1
InChIKeyHSDQZGFUWOCJNY-AQHOXQCLSA-N
XLogP5.77
TPSA152.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate with MolForge

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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]imidazo[4,5-c]pyridin-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]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (CID 175902521) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-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]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The InChIKey is HSDQZGFUWOCJNY-AQHOXQCLSA-N. The full InChI is InChI=1S/C32H44FN7O6SSi/c1-32(2,3)45-31(41)37-23-13-10-14-26(28(23)46-47(4,42)43)40-27-17-24(29-35-19-39(38-29)20-44-15-16-48(5,6)7)34-18-25(27)36-30(40)21-11-8-9-12-22(21)33/h8-9,11-12,17-19,23,26,28H,10,13-16,20H2,1-7H3,(H,37,41)/t23-,26+,28-/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]imidazo[4,5-c]pyridin-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]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate has a molecular weight of 701.90 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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]imidazo[4,5-c]pyridin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 175902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).