6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile

C52H54N10O12S2 — CID 159386391

About 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile

6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile (PubChem CID 159386391) has the molecular formula C52H54N10O12S2 and a molecular weight of 1075.20 g/mol. Its IUPAC name is 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile
• PubChem CID: 159386391
• Molecular Formula: C52H54N10O12S2
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.34
• IUPAC Name: 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@](C)(O)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@](C)(O)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/2C26H27N5O6S/c2*1-16-9-11-21(37-16)25-30-29-23(31(25)24-19(35-4)7-6-8-20(24)36-5)15-38(33,34)17(2)26(3,32)22-12-10-18(13-27)14-28-22/h2*6-12,14,17,32H,15H2,1-5H3/t2*17-,26+/m10/s1
• InChIKey: LLNWZWAHTGVWQP-JSXDJGBRSA-N
• XLogP: 6.66
• TPSA: 306.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.20
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile (CID 159386391) is 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@](C)(O)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@](C)(O)c2ccc(C#N)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile?

The InChIKey is LLNWZWAHTGVWQP-JSXDJGBRSA-N. The full InChI is InChI=1S/2C26H27N5O6S/c2*1-16-9-11-21(37-16)25-30-29-23(31(25)24-19(35-4)7-6-8-20(24)36-5)15-38(33,34)17(2)26(3,32)22-12-10-18(13-27)14-28-22/h2*6-12,14,17,32H,15H2,1-5H3/t2*17-,26+/m10/s1.

What are the key properties of 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile?

6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile has a molecular weight of 1075.20 g/mol, XLogP of 6.66, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile;6-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-hydroxybutan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159386391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).