[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C25H21BrF3N5O5S — CID 147172011

About [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 147172011) has the molecular formula C25H21BrF3N5O5S and a molecular weight of 640.44 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 147172011
• Molecular Formula: C25H21BrF3N5O5S
• Molecular Weight: 640.44 g/mol
• Exact Mass: 639.04
• IUPAC Name: [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cc(Br)c(C#N)cn2)C(C)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H21BrF3N5O5S/c1-11-23(34-9-19(32-33-34)14-4-17(27)22(29)18(28)5-14)24(38-13(3)36)20(10-37-12(2)35)39-25(11)40-21-6-16(26)15(7-30)8-31-21/h4-6,8-9,11,20,23-25H,10H2,1-3H3/t11?,20?,23-,24+,25-/m1/s1
• InChIKey: BXXCIJUTDSXGQD-GFIGCAEVSA-N
• XLogP: 4.58
• TPSA: 129.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.44
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 147172011) is [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Br)c(C#N)cn2)C(C)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is BXXCIJUTDSXGQD-GFIGCAEVSA-N. The full InChI is InChI=1S/C25H21BrF3N5O5S/c1-11-23(34-9-19(32-33-34)14-4-17(27)22(29)18(28)5-14)24(38-13(3)36)20(10-37-12(2)35)39-25(11)40-21-6-16(26)15(7-30)8-31-21/h4-6,8-9,11,20,23-25H,10H2,1-3H3/t11?,20?,23-,24+,25-/m1/s1.

What are the key properties of [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 640.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 147172011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).