(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol

C24H30F2N6O5 — CID 164913756

IUPAC(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CO)CCC2)nn1
InChIInChI=1S/C24H30F2N6O5/c1-13-4-5-15(20(26)19(13)25)16-10-31(29-28-16)21-22(35)18(11-33)37-17(23(21)36-2)8-14-9-32(30-27-14)24(12-34)6-3-7-24/h4-5,9-10,17-18,21-23,33-35H,3,6-8,11-12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyQQQFVPUTXKMDIW-JGOTUQMDSA-N
MW520.54 g/mol
LogP0.91
Rot. Bonds8

About (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol (PubChem CID 164913756) has the molecular formula C24H30F2N6O5 and a molecular weight of 520.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol
PubChem CID164913756
Molecular FormulaC24H30F2N6O5
Molecular Weight520.54 g/mol
Exact Mass520.22
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CO)CCC2)nn1
InChIInChI=1S/C24H30F2N6O5/c1-13-4-5-15(20(26)19(13)25)16-10-31(29-28-16)21-22(35)18(11-33)37-17(23(21)36-2)8-14-9-32(30-27-14)24(12-34)6-3-7-24/h4-5,9-10,17-18,21-23,33-35H,3,6-8,11-12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyQQQFVPUTXKMDIW-JGOTUQMDSA-N
XLogP0.91
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 164914067
(2R,3R,4S,5R,6R)-6-[[1-[3-(2-hydroxyethyl)oxetan-3-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 169227613
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[5-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-3-yl]methyl]-5-methoxyoxan-3-ol
CID 163296897
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-[(1R,2S)-2-propan-2-ylcyclopropyl]triazol-4-yl]methyl]oxan-3-ol
CID 175787491
(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
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyl-1-bicyclo[1.1.1]pentanyl)triazol-4-yl]methyl]oxan-3-ol
CID 164913947
(2R,3R,4S,5R,6R)-6-[(5-cyclobutyl-1,2-oxazol-3-yl)methyl]-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 156643716
(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
4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
CID 175787483
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 164914044
4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166059837
(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691975

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol (CID 164913756) is (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CO)CCC2)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol?
The InChIKey is QQQFVPUTXKMDIW-JGOTUQMDSA-N. The full InChI is InChI=1S/C24H30F2N6O5/c1-13-4-5-15(20(26)19(13)25)16-10-31(29-28-16)21-22(35)18(11-33)37-17(23(21)36-2)8-14-9-32(30-27-14)24(12-34)6-3-7-24/h4-5,9-10,17-18,21-23,33-35H,3,6-8,11-12H2,1-2H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol has a molecular weight of 520.54 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[[1-[1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-5-methoxyoxan-3-ol is sourced from PubChem (CID 164913756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).