(1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol

C31H38F2N4O6SSi — CID 140941174

About (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol

(1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol (PubChem CID 140941174) has the molecular formula C31H38F2N4O6SSi and a molecular weight of 660.82 g/mol. Its IUPAC name is (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol
• PubChem CID: 140941174
• Molecular Formula: C31H38F2N4O6SSi
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.22
• IUPAC Name: (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol
• SMILES: COc1cccc(-c2nnc(C(CC[Si](C)(C)C)S(=O)(=O)[C@@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C31H38F2N4O6SSi/c1-19(29(38)21-15-14-20(32)18-22(21)33)44(39,40)26(16-17-45(5,6)7)31-36-35-30(23-10-8-13-27(34-23)43-4)37(31)28-24(41-2)11-9-12-25(28)42-3/h8-15,18-19,26,29,38H,16-17H2,1-7H3/t19-,26?,29-/m0/s1
• InChIKey: VOGDLDWVAVVAKI-BQPFYMEESA-N
• XLogP: 5.94
• TPSA: 125.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol?

The IUPAC name of (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol (CID 140941174) is (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol.

What is the SMILES notation for (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol?

The canonical SMILES for (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol is COc1cccc(-c2nnc(C(CC[Si](C)(C)C)S(=O)(=O)[C@@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol?

The InChIKey is VOGDLDWVAVVAKI-BQPFYMEESA-N. The full InChI is InChI=1S/C31H38F2N4O6SSi/c1-19(29(38)21-15-14-20(32)18-22(21)33)44(39,40)26(16-17-45(5,6)7)31-36-35-30(23-10-8-13-27(34-23)43-4)37(31)28-24(41-2)11-9-12-25(28)42-3/h8-15,18-19,26,29,38H,16-17H2,1-7H3/t19-,26?,29-/m0/s1.

What are the key properties of (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol?

(1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol has a molecular weight of 660.82 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(2,4-difluorophenyl)-2-[1-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-trimethylsilylpropyl]sulfonylpropan-1-ol is sourced from PubChem (CID 140941174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).