2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile

C26H26FN7O4S — CID 160830930

About 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 160830930) has the molecular formula C26H26FN7O4S and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
• PubChem CID: 160830930
• Molecular Formula: C26H26FN7O4S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.18
• IUPAC Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@](C)(F)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C26H26FN7O4S/c1-16-9-19(14-29-11-16)24-33-32-22(34(24)23-20(37-4)7-6-8-21(23)38-5)15-39(35,36)17(2)26(3,27)25-30-12-18(10-28)13-31-25/h6-9,11-14,17H,15H2,1-5H3/t17-,26-/m1/s1
• InChIKey: UOXQCGQHFJUYKP-WGDIFIGCSA-N
• XLogP: 3.50
• TPSA: 145.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile (CID 160830930) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@](C)(F)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

The InChIKey is UOXQCGQHFJUYKP-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H26FN7O4S/c1-16-9-19(14-29-11-16)24-33-32-22(34(24)23-20(37-4)7-6-8-21(23)38-5)15-39(35,36)17(2)26(3,27)25-30-12-18(10-28)13-31-25/h6-9,11-14,17H,15H2,1-5H3/t17-,26-/m1/s1.

What are the key properties of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile?

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 551.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160830930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).