(1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol

C23H25F2N7O5S — CID 158685764

About (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol

(1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol (PubChem CID 158685764) has the molecular formula C23H25F2N7O5S and a molecular weight of 549.56 g/mol. Its IUPAC name is (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
• PubChem CID: 158685764
• Molecular Formula: C23H25F2N7O5S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.16
• IUPAC Name: (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1ccn(C(F)F)n1
• InChI: InChI=1S/C23H25F2N7O5S/c1-13-10-26-21(27-11-13)20(33)14(2)38(34,35)12-18-28-29-22(15-8-9-31(30-15)23(24)25)32(18)19-16(36-3)6-5-7-17(19)37-4/h5-11,14,20,23,33H,12H2,1-4H3/t14-,20-/m0/s1
• InChIKey: IFSGFKRGDMYAEX-XOBRGWDASA-N
• XLogP: 2.68
• TPSA: 147.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol (CID 158685764) is (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol.

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

The canonical SMILES for (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1ccn(C(F)F)n1.

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

The InChIKey is IFSGFKRGDMYAEX-XOBRGWDASA-N. The full InChI is InChI=1S/C23H25F2N7O5S/c1-13-10-26-21(27-11-13)20(33)14(2)38(34,35)12-18-28-29-22(15-8-9-31(30-15)23(24)25)32(18)19-16(36-3)6-5-7-17(19)37-4/h5-11,14,20,23,33H,12H2,1-4H3/t14-,20-/m0/s1.

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

(1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol has a molecular weight of 549.56 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-[[5-[1-(difluoromethyl)pyrazol-3-yl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol is sourced from PubChem (CID 158685764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).