(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

C25H32F2N6O4 — CID 175787491

IUPAC(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2C[C@H]2C(C)C)nn1
InChIInChI=1S/C25H32F2N6O4/c1-12(2)16-8-18(16)32-9-14(28-30-32)7-19-25(36-4)23(24(35)20(11-34)37-19)33-10-17(29-31-33)15-6-5-13(3)21(26)22(15)27/h5-6,9-10,12,16,18-20,23-25,34-35H,7-8,11H2,1-4H3/t16-,18+,19+,20+,23-,24-,25-/m0/s1
InChIKeyPKYJOIMUXVQYAN-CJZNBXSCSA-N
MW518.57 g/mol
LogP2.26
Rot. Bonds8

About (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

(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 (PubChem CID 175787491) has the molecular formula C25H32F2N6O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175787491
Molecular FormulaC25H32F2N6O4
Molecular Weight518.57 g/mol
Exact Mass518.25
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2C[C@H]2C(C)C)nn1
InChIInChI=1S/C25H32F2N6O4/c1-12(2)16-8-18(16)32-9-14(28-30-32)7-19-25(36-4)23(24(35)20(11-34)37-19)33-10-17(29-31-33)15-6-5-13(3)21(26)22(15)27/h5-6,9-10,12,16,18-20,23-25,34-35H,7-8,11H2,1-4H3/t16-,18+,19+,20+,23-,24-,25-/m0/s1
InChIKeyPKYJOIMUXVQYAN-CJZNBXSCSA-N
XLogP2.26
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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-(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
(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)-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-[[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
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-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
(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
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-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691895

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)-5-methoxy-6-[[1-[(1R,2S)-2-propan-2-ylcyclopropyl]triazol-4-yl]methyl]oxan-3-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn([C@@H]2C[C@H]2C(C)C)nn1.
What is the InChIKey of (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?
The InChIKey is PKYJOIMUXVQYAN-CJZNBXSCSA-N. The full InChI is InChI=1S/C25H32F2N6O4/c1-12(2)16-8-18(16)32-9-14(28-30-32)7-19-25(36-4)23(24(35)20(11-34)37-19)33-10-17(29-31-33)15-6-5-13(3)21(26)22(15)27/h5-6,9-10,12,16,18-20,23-25,34-35H,7-8,11H2,1-4H3/t16-,18+,19+,20+,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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)-5-methoxy-6-[[1-[(1R,2S)-2-propan-2-ylcyclopropyl]triazol-4-yl]methyl]oxan-3-ol is sourced from PubChem (CID 175787491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).