2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C50H50F2N12O8S2 — CID 162264059

About 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 162264059) has the molecular formula C50H50F2N12O8S2 and a molecular weight of 1049.16 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• PubChem CID: 162264059
• Molecular Formula: C50H50F2N12O8S2
• Molecular Weight: 1049.16 g/mol
• Exact Mass: 1048.33
• IUPAC Name: 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• SMILES: C=Cc1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1.C=Cc1cncc(-c2nnc(CS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1
• InChI: InChI=1S/2C25H25FN6O4S/c2*1-5-17-10-18(12-27-11-17)25-31-30-23(32(25)24-20(35-3)7-6-8-21(24)36-4)15-37(33,34)16(2)9-22-28-13-19(26)14-29-22/h2*5-8,10-14,16H,1,9,15H2,2-4H3/t2*16-/m10/s1
• InChIKey: ZZQPISMEQBJNHH-RRHAQCGESA-N
• XLogP: 6.93
• TPSA: 243.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.16
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The IUPAC name of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 162264059) is 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is C=Cc1cncc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1.C=Cc1cncc(-c2nnc(CS(=O)(=O)[C@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)c1.

What is the InChIKey of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The InChIKey is ZZQPISMEQBJNHH-RRHAQCGESA-N. The full InChI is InChI=1S/2C25H25FN6O4S/c2*1-5-17-10-18(12-27-11-17)25-31-30-23(32(25)24-20(35-3)7-6-8-21(24)36-4)15-37(33,34)16(2)9-22-28-13-19(26)14-29-22/h2*5-8,10-14,16H,1,9,15H2,2-4H3/t2*16-/m10/s1.

What are the key properties of 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 1049.16 g/mol, XLogP of 6.93, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 162264059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).