(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C48H54F6N16O10S2 — CID 158179354

About (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 158179354) has the molecular formula C48H54F6N16O10S2 and a molecular weight of 1193.18 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 158179354
• Molecular Formula: C48H54F6N16O10S2
• Molecular Weight: 1193.18 g/mol
• Exact Mass: 1192.36
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@](O)(c3ncc(C)cn3)C(F)(F)F)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@](O)(c3ncc(C)cn3)C(F)(F)F)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C24H27F3N8O5S/c2*1-6-34-11-10-16(32-34)20-30-31-22(35(20)19-17(39-4)8-7-9-18(19)40-5)33-41(37,38)15(3)23(36,24(25,26)27)21-28-12-14(2)13-29-21/h2*7-13,15,36H,6H2,1-5H3,(H,31,33)/t15-,23+;15-,23-/m00/s1
• InChIKey: FYJSLXBPDGEHQR-GNNUAFJUSA-N
• XLogP: 5.69
• TPSA: 318.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.18
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 158179354) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@](O)(c3ncc(C)cn3)C(F)(F)F)n2-c2c(OC)cccc2OC)n1.CCn1ccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@](O)(c3ncc(C)cn3)C(F)(F)F)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is FYJSLXBPDGEHQR-GNNUAFJUSA-N. The full InChI is InChI=1S/2C24H27F3N8O5S/c2*1-6-34-11-10-16(32-34)20-30-31-22(35(20)19-17(39-4)8-7-9-18(19)40-5)33-41(37,38)15(3)23(36,24(25,26)27)21-28-12-14(2)13-29-21/h2*7-13,15,36H,6H2,1-5H3,(H,31,33)/t15-,23+;15-,23-/m00/s1.

What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 1193.18 g/mol, XLogP of 5.69, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide;(2S,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 158179354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).