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

C46H52F2N14O8S2 — CID 157219575

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (PubChem CID 157219575) has the molecular formula C46H52F2N14O8S2 and a molecular weight of 1031.14 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
• PubChem CID: 157219575
• Molecular Formula: C46H52F2N14O8S2
• Molecular Weight: 1031.14 g/mol
• Exact Mass: 1030.35
• IUPAC Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/2C23H26FN7O4S/c2*1-14(22-25-11-16(24)12-26-22)15(2)36(32,33)13-20-27-28-23(17-9-10-30(3)29-17)31(20)21-18(34-4)7-6-8-19(21)35-5/h2*6-12,14-15H,13H2,1-5H3/t2*14-,15-/m10/s1
• InChIKey: ASUZBCUWESKABX-FGYPTBLJSA-N
• XLogP: 5.44
• TPSA: 253.82 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (CID 157219575) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

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

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

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

The InChIKey is ASUZBCUWESKABX-FGYPTBLJSA-N. The full InChI is InChI=1S/2C23H26FN7O4S/c2*1-14(22-25-11-16(24)12-26-22)15(2)36(32,33)13-20-27-28-23(17-9-10-30(3)29-17)31(20)21-18(34-4)7-6-8-19(21)35-5/h2*6-12,14-15H,13H2,1-5H3/t2*14-,15-/m10/s1.

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine has a molecular weight of 1031.14 g/mol, XLogP of 5.44, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 157219575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).