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

C21H21F3N6O5 — CID 170691878

IUPAC(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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(c3cn[nH]c3)=NO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H21F3N6O5/c22-12-1-9(2-13(23)18(12)24)15-7-30(29-27-15)19-20(32)16(34-17(8-31)21(19)33)4-11-3-14(28-35-11)10-5-25-26-6-10/h1-2,5-7,11,16-17,19-21,31-33H,3-4,8H2,(H,25,26)/t11?,16-,17-,19-,20+,21+/m1/s1
InChIKeyCCIXRZWWFDJNHD-MNMREWHJSA-N
MW494.43 g/mol
LogP0.69
Rot. Bonds6

About (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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-pyrazol-4-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 170691878) has the molecular formula C21H21F3N6O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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-pyrazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID170691878
Molecular FormulaC21H21F3N6O5
Molecular Weight494.43 g/mol
Exact Mass494.15
IUPAC Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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(c3cn[nH]c3)=NO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C21H21F3N6O5/c22-12-1-9(2-13(23)18(12)24)15-7-30(29-27-15)19-20(32)16(34-17(8-31)21(19)33)4-11-3-14(28-35-11)10-5-25-26-6-10/h1-2,5-7,11,16-17,19-21,31-33H,3-4,8H2,(H,25,26)/t11?,16-,17-,19-,20+,21+/m1/s1
InChIKeyCCIXRZWWFDJNHD-MNMREWHJSA-N
XLogP0.69
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 50.69
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-pyrazol-4-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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Related Compounds

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 170691992
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 170691939
6-[(5R)-5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
CID 170691919
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[(5R)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691968
(2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 170691957
4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 164519036
4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 164518992
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047
4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 164519002
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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-pyrazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 170691878) is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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-pyrazol-4-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-pyrazol-4-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(c3cn[nH]c3)=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-pyrazol-4-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 CCIXRZWWFDJNHD-MNMREWHJSA-N. The full InChI is InChI=1S/C21H21F3N6O5/c22-12-1-9(2-13(23)18(12)24)15-7-30(29-27-15)19-20(32)16(34-17(8-31)21(19)33)4-11-3-14(28-35-11)10-5-25-26-6-10/h1-2,5-7,11,16-17,19-21,31-33H,3-4,8H2,(H,25,26)/t11?,16-,17-,19-,20+,21+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[3-(1H-pyrazol-4-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-pyrazol-4-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 494.43 g/mol, XLogP of 0.69, 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-pyrazol-4-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 170691878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).