(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

C18H19F3N2O5 — CID 166457252

IUPAC(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESOC[C@H]1O[C@@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C18H19F3N2O5/c19-11-4-9(5-12(20)14(11)21)10-6-22-23(7-10)15-16(25)13(8-24)28-18(17(15)26)2-1-3-27-18/h4-7,13,15-17,24-26H,1-3,8H2/t13-,15+,16+,17-,18+/m1/s1
InChIKeyQTPGGZMGMAQRSF-XNJHUCFUSA-N
MW400.35 g/mol
LogP1.13
Rot. Bonds3

About (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol

(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (PubChem CID 166457252) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.

Molecular Properties

Compound Name(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
PubChem CID166457252
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
SMILESOC[C@H]1O[C@@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C18H19F3N2O5/c19-11-4-9(5-12(20)14(11)21)10-6-22-23(7-10)15-16(25)13(8-24)28-18(17(15)26)2-1-3-27-18/h4-7,13,15-17,24-26H,1-3,8H2/t13-,15+,16+,17-,18+/m1/s1
InChIKeyQTPGGZMGMAQRSF-XNJHUCFUSA-N
XLogP1.13
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58242596
US20240059728, Example 5
CID 170928649
(1S,2S,3S,4R,5R)-2-(2-methylpropylamino)-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 137953958
(2R,3R,4S,5S,6R)-2-[3-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 141224159
2-[4-[(4-Fluorophenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxan-4-ol
CID 142995795
(2S,5R)-2-[(2S,3R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
CID 164873500
2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol
CID 164873501
4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-2-[[4-[4-(3-fluorophenyl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 164873519
(5R,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
CID 166457133
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-3-methyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
CID 166457139
(5S,7R,8R,9S,10S)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol
CID 166457168
(5S,7R,8R,9S,10R)-10-(2,2-difluoroethoxy)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-8-ol
CID 166457176

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The IUPAC name of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol (CID 166457252) is (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol.
What is the SMILES notation for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The canonical SMILES for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is OC[C@H]1O[C@@]2(CCCO2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O.
What is the InChIKey of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
The InChIKey is QTPGGZMGMAQRSF-XNJHUCFUSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c19-11-4-9(5-12(20)14(11)21)10-6-22-23(7-10)15-16(25)13(8-24)28-18(17(15)26)2-1-3-27-18/h4-7,13,15-17,24-26H,1-3,8H2/t13-,15+,16+,17-,18+/m1/s1.
What are the key properties of (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol?
(5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol has a molecular weight of 400.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S,10R)-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-1,6-dioxaspiro[4.5]decane-8,10-diol is sourced from PubChem (CID 166457252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).