[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C25H22BrClF2N4O7S — CID 139581468

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 139581468) has the molecular formula C25H22BrClF2N4O7S and a molecular weight of 675.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 139581468
• Molecular Formula: C25H22BrClF2N4O7S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 674.00
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H22BrClF2N4O7S/c1-11(34)37-10-20-23(38-12(2)35)22(33-9-19(31-32-33)14-4-17(28)21(27)18(29)5-14)24(39-13(3)36)25(40-20)41-16-6-15(26)7-30-8-16/h4-9,20,22-25H,10H2,1-3H3/t20-,22+,23+,24-,25-/m1/s1
• InChIKey: HLZOQTQFKJQOBJ-HSQNVRHTSA-N
• XLogP: 4.52
• TPSA: 131.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 139581468) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is HLZOQTQFKJQOBJ-HSQNVRHTSA-N. The full InChI is InChI=1S/C25H22BrClF2N4O7S/c1-11(34)37-10-20-23(38-12(2)35)22(33-9-19(31-32-33)14-4-17(28)21(27)18(29)5-14)24(39-13(3)36)25(40-20)41-16-6-15(26)7-30-8-16/h4-9,20,22-25H,10H2,1-3H3/t20-,22+,23+,24-,25-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 675.89 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139581468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).