(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C23H19F3N8O4 — CID 142552521

IUPAC(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccc3cn[nH]c3c2)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C23H19F3N8O4/c24-13-3-12(4-14(25)19(13)26)16-8-33(32-30-16)20-21(36)18(9-35)38-23(22(20)37)34-17(7-28-31-34)10-1-2-11-6-27-29-15(11)5-10/h1-8,18,20-23,35-37H,9H2,(H,27,29)/t18-,20?,21?,22-,23-/m1/s1
InChIKeyAVCMRTWSSXMBNG-WEPYCFSYSA-N
MW528.45 g/mol
LogP1.35
Rot. Bonds5

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

(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 142552521) has the molecular formula C23H19F3N8O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID142552521
Molecular FormulaC23H19F3N8O4
Molecular Weight528.45 g/mol
Exact Mass528.15
IUPAC Name(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccc3cn[nH]c3c2)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C23H19F3N8O4/c24-13-3-12(4-14(25)19(13)26)16-8-33(32-30-16)20-21(36)18(9-35)38-23(22(20)37)34-17(7-28-31-34)10-1-2-11-6-27-29-15(11)5-10/h1-8,18,20-23,35-37H,9H2,(H,27,29)/t18-,20?,21?,22-,23-/m1/s1
InChIKeyAVCMRTWSSXMBNG-WEPYCFSYSA-N
XLogP1.35
TPSA160.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 142552521) is (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](n2nncc2-c2ccc3cn[nH]c3c2)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is AVCMRTWSSXMBNG-WEPYCFSYSA-N. The full InChI is InChI=1S/C23H19F3N8O4/c24-13-3-12(4-14(25)19(13)26)16-8-33(32-30-16)20-21(36)18(9-35)38-23(22(20)37)34-17(7-28-31-34)10-1-2-11-6-27-29-15(11)5-10/h1-8,18,20-23,35-37H,9H2,(H,27,29)/t18-,20?,21?,22-,23-/m1/s1.
What are the key properties of (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 528.45 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-(hydroxymethyl)-6-[5-(1H-indazol-6-yl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 142552521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).