(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C22H24BrF3N6O5 — CID 164913916

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CF)COC2)nn1
InChIInChI=1S/C22H24BrF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1
InChIKeyRMEFSEODMMDMRE-QANQIFJLSA-N
MW589.37 g/mol
LogP1.19
Rot. Bonds8

About (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 164913916) has the molecular formula C22H24BrF3N6O5 and a molecular weight of 589.37 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID164913916
Molecular FormulaC22H24BrF3N6O5
Molecular Weight589.37 g/mol
Exact Mass588.09
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CF)COC2)nn1
InChIInChI=1S/C22H24BrF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1
InChIKeyRMEFSEODMMDMRE-QANQIFJLSA-N
XLogP1.19
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 164913916) is (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-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(C2(CF)COC2)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is RMEFSEODMMDMRE-QANQIFJLSA-N. The full InChI is InChI=1S/C22H24BrF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 589.37 g/mol, XLogP of 1.19, 8 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]-6-[[1-[3-(fluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 164913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).