(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C22H19ClF3N7O4 — CID 138516749

IUPAC(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cncc(Cl)c2)n1
InChIInChI=1S/C22H19ClF3N7O4/c1-9-28-22(33(30-9)12-4-11(23)5-27-6-12)21-20(36)18(19(35)16(8-34)37-21)32-7-15(29-31-32)10-2-13(24)17(26)14(25)3-10/h2-7,16,18-21,34-36H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1
InChIKeyRUCLESFOBONTPA-OBJCFNGXSA-N
MW537.89 g/mol
LogP1.70
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516749) has the molecular formula C22H19ClF3N7O4 and a molecular weight of 537.89 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516749
Molecular FormulaC22H19ClF3N7O4
Molecular Weight537.89 g/mol
Exact Mass537.11
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cncc(Cl)c2)n1
InChIInChI=1S/C22H19ClF3N7O4/c1-9-28-22(33(30-9)12-4-11(23)5-27-6-12)21-20(36)18(19(35)16(8-34)37-21)32-7-15(29-31-32)10-2-13(24)17(26)14(25)3-10/h2-7,16,18-21,34-36H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1
InChIKeyRUCLESFOBONTPA-OBJCFNGXSA-N
XLogP1.70
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.89
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516749) is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cncc(Cl)c2)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is RUCLESFOBONTPA-OBJCFNGXSA-N. The full InChI is InChI=1S/C22H19ClF3N7O4/c1-9-28-22(33(30-9)12-4-11(23)5-27-6-12)21-20(36)18(19(35)16(8-34)37-21)32-7-15(29-31-32)10-2-13(24)17(26)14(25)3-10/h2-7,16,18-21,34-36H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 537.89 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).