(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C24H24F3N3O6 — CID 171558634

IUPAC(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESOC(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C24H24F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-23,31-34H,11-12H2,(H,29,30)/t17-,18+,21+,22-/m0/s1
InChIKeyWYVAZESKRWDWST-KKXYHZGYSA-N
MW507.47 g/mol
LogP2.13
Rot. Bonds7

About (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558634) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558634
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESOC(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C24H24F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-23,31-34H,11-12H2,(H,29,30)/t17-,18+,21+,22-/m0/s1
InChIKeyWYVAZESKRWDWST-KKXYHZGYSA-N
XLogP2.13
TPSA137.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-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

1-[[3-[3-(Hydroxymethyl)phenyl]pyrazin-2-yl]amino]-3-phenoxypropan-2-ol
CID 172434662
1-[4-[3-(5-Aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
CID 142794941
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 167221486
2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-N-methylacetamide
CID 167222097
2-[4-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxymethyl]phenoxy]acetic acid
CID 170982739
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171556768
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557594
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557688

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558634) is (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is OC(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is WYVAZESKRWDWST-KKXYHZGYSA-N. The full InChI is InChI=1S/C24H24F3N3O6/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-36-18(22(32)21(17)31)12-35-16-7-5-14(6-8-16)13-1-3-15(4-2-13)23(33)34/h1-10,17-18,21-23,31-34H,11-12H2,(H,29,30)/t17-,18+,21+,22-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 507.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).