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

C25H23F3N6O5 — CID 170692023

IUPAC(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](CC2CC(c3ccc4[nH]ncc4c3)=NO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H23F3N6O5/c26-15-4-12(5-16(27)22(15)28)19-9-34(33-31-19)23-24(36)20(38-21(10-35)25(23)37)7-14-6-18(32-39-14)11-1-2-17-13(3-11)8-29-30-17/h1-5,8-9,14,20-21,23-25,35-37H,6-7,10H2,(H,29,30)/t14?,20-,21-,23-,24+,25+/m1/s1
InChIKeySMWIOIUODMQWBL-WAWKFURLSA-N
MW544.49 g/mol
LogP1.84
Rot. Bonds6

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

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 170692023) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID170692023
Molecular FormulaC25H23F3N6O5
Molecular Weight544.49 g/mol
Exact Mass544.17
IUPAC Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](CC2CC(c3ccc4[nH]ncc4c3)=NO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C25H23F3N6O5/c26-15-4-12(5-16(27)22(15)28)19-9-34(33-31-19)23-24(36)20(38-21(10-35)25(23)37)7-14-6-18(32-39-14)11-1-2-17-13(3-11)8-29-30-17/h1-5,8-9,14,20-21,23-25,35-37H,6-7,10H2,(H,29,30)/t14?,20-,21-,23-,24+,25+/m1/s1
InChIKeySMWIOIUODMQWBL-WAWKFURLSA-N
XLogP1.84
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-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,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 170692023) is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@H](CC2CC(c3ccc4[nH]ncc4c3)=NO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is SMWIOIUODMQWBL-WAWKFURLSA-N. The full InChI is InChI=1S/C25H23F3N6O5/c26-15-4-12(5-16(27)22(15)28)19-9-34(33-31-19)23-24(36)20(38-21(10-35)25(23)37)7-14-6-18(32-39-14)11-1-2-17-13(3-11)8-29-30-17/h1-5,8-9,14,20-21,23-25,35-37H,6-7,10H2,(H,29,30)/t14?,20-,21-,23-,24+,25+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 544.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-indazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 170692023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).