(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol

C44H52F2N10O12S2 — CID 159978416

About (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol

(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol (PubChem CID 159978416) has the molecular formula C44H52F2N10O12S2 and a molecular weight of 1015.09 g/mol. Its IUPAC name is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol
• PubChem CID: 159978416
• Molecular Formula: C44H52F2N10O12S2
• Molecular Weight: 1015.09 g/mol
• Exact Mass: 1014.32
• IUPAC Name: (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1[C@@H]1CCOC1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1[C@H]1CCOC1
• InChI: InChI=1S/2C22H26FN5O6S/c2*1-13(20(29)21-24-9-15(23)10-25-21)35(30,31)12-18-26-27-22(14-7-8-34-11-14)28(18)19-16(32-2)5-4-6-17(19)33-3/h2*4-6,9-10,13-14,20,29H,7-8,11-12H2,1-3H3/t13-,14+,20-;13-,14-,20-/m00/s1
• InChIKey: OFLKPPNPJHMFPS-CNJHRFHUSA-N
• XLogP: 3.51
• TPSA: 277.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.09
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol?

The IUPAC name of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol (CID 159978416) is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol.

What is the SMILES notation for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol?

The canonical SMILES for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1[C@@H]1CCOC1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(F)cn2)nnc1[C@H]1CCOC1.

What is the InChIKey of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol?

The InChIKey is OFLKPPNPJHMFPS-CNJHRFHUSA-N. The full InChI is InChI=1S/2C22H26FN5O6S/c2*1-13(20(29)21-24-9-15(23)10-25-21)35(30,31)12-18-26-27-22(14-7-8-34-11-14)28(18)19-16(32-2)5-4-6-17(19)33-3/h2*4-6,9-10,13-14,20,29H,7-8,11-12H2,1-3H3/t13-,14+,20-;13-,14-,20-/m00/s1.

What are the key properties of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol?

(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol has a molecular weight of 1015.09 g/mol, XLogP of 3.51, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)propan-1-ol is sourced from PubChem (CID 159978416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).