(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol

C24H27BrF2N6O5 — CID 169227645

About (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol (PubChem CID 169227645) has the molecular formula C24H27BrF2N6O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol
• PubChem CID: 169227645
• Molecular Formula: C24H27BrF2N6O5
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.12
• IUPAC Name: (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C23COC(C)(C2)C3)nn1
• InChI: InChI=1S/C24H27BrF2N6O5/c1-23-9-24(10-23,11-37-23)33-6-12(28-31-33)5-16-22(36-2)20(21(35)17(8-34)38-16)32-7-15(29-30-32)13-3-4-14(25)19(27)18(13)26/h3-4,6-7,16-17,20-22,34-35H,5,8-11H2,1-2H3/t16-,17-,20+,21+,22+,23?,24?/m1/s1
• InChIKey: REWCPBWVGAAPKY-JLAZJDPYSA-N
• XLogP: 1.77
• TPSA: 129.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
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 (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol (CID 169227645) is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C23COC(C)(C2)C3)nn1.

What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol?

The InChIKey is REWCPBWVGAAPKY-JLAZJDPYSA-N. The full InChI is InChI=1S/C24H27BrF2N6O5/c1-23-9-24(10-23,11-37-23)33-6-12(28-31-33)5-16-22(36-2)20(21(35)17(8-34)38-16)32-7-15(29-30-32)13-3-4-14(25)19(27)18(13)26/h3-4,6-7,16-17,20-22,34-35H,5,8-11H2,1-2H3/t16-,17-,20+,21+,22+,23?,24?/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol?

(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol has a molecular weight of 597.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)triazol-4-yl]methyl]oxan-3-ol is sourced from PubChem (CID 169227645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).