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

C21H17F4N7O4 — CID 138516463

IUPAC(2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cncc(F)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H17F4N7O4/c22-10-3-11(5-26-4-10)31-8-27-29-21(31)20-19(35)17(18(34)15(7-33)36-20)32-6-14(28-30-32)9-1-12(23)16(25)13(24)2-9/h1-6,8,15,17-20,33-35H,7H2/t15-,17+,18+,19-,20-/m1/s1
InChIKeyDHNGLSPBVJFOOE-DABHTEOTSA-N
MW507.40 g/mol
LogP0.87
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516463) has the molecular formula C21H17F4N7O4 and a molecular weight of 507.40 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516463
Molecular FormulaC21H17F4N7O4
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cncc(F)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H17F4N7O4/c22-10-3-11(5-26-4-10)31-8-27-29-21(31)20-19(35)17(18(34)15(7-33)36-20)32-6-14(28-30-32)9-1-12(23)16(25)13(24)2-9/h1-6,8,15,17-20,33-35H,7H2/t15-,17+,18+,19-,20-/m1/s1
InChIKeyDHNGLSPBVJFOOE-DABHTEOTSA-N
XLogP0.87
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 50.87
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-[4-(5-fluoro-3-pyridinyl)-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 A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example 21
CID 138516863
US11267811, Example A51
CID 138516875

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516463) is (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2cncc(F)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is DHNGLSPBVJFOOE-DABHTEOTSA-N. The full InChI is InChI=1S/C21H17F4N7O4/c22-10-3-11(5-26-4-10)31-8-27-29-21(31)20-19(35)17(18(34)15(7-33)36-20)32-6-14(28-30-32)9-1-12(23)16(25)13(24)2-9/h1-6,8,15,17-20,33-35H,7H2/t15-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-(5-fluoro-3-pyridinyl)-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-[4-(5-fluoro-3-pyridinyl)-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 507.40 g/mol, XLogP of 0.87, 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-[4-(5-fluoro-3-pyridinyl)-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 138516463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).