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

C22H20F3N7O5 — CID 138516969

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1cc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)ccn1
InChIInChI=1S/C22H20F3N7O5/c1-36-16-6-11(2-3-26-16)31-9-27-29-22(31)21-20(35)18(19(34)15(8-33)37-21)32-7-14(28-30-32)10-4-12(23)17(25)13(24)5-10/h2-7,9,15,18-21,33-35H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1
InChIKeyBDGZDCIMKWMVRM-YNUHATHGSA-N
MW519.44 g/mol
LogP0.74
Rot. Bonds6

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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516969) has the molecular formula C22H20F3N7O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516969
Molecular FormulaC22H20F3N7O5
Molecular Weight519.44 g/mol
Exact Mass519.15
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1cc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)ccn1
InChIInChI=1S/C22H20F3N7O5/c1-36-16-6-11(2-3-26-16)31-9-27-29-22(31)21-20(35)18(19(34)15(8-33)37-21)32-7-14(28-30-32)10-4-12(23)17(25)13(24)5-10/h2-7,9,15,18-21,33-35H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1
InChIKeyBDGZDCIMKWMVRM-YNUHATHGSA-N
XLogP0.74
TPSA153.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516969) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is COc1cc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)ccn1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is BDGZDCIMKWMVRM-YNUHATHGSA-N. The full InChI is InChI=1S/C22H20F3N7O5/c1-36-16-6-11(2-3-26-16)31-9-27-29-22(31)21-20(35)18(19(34)15(8-33)37-21)32-7-14(28-30-32)10-4-12(23)17(25)13(24)5-10/h2-7,9,15,18-21,33-35H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 519.44 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).