(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H21F3N4O3 — CID 171556638

IUPAC(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1Cc2ccccc2C1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)15-5-23-6-16(25-15)24-13-10-29-14(18(28)17(13)27)9-26-7-11-3-1-2-4-12(11)8-26/h1-6,13-14,17-18,27-28H,7-10H2,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyBYFDVVQXXWLNDG-JFTQMJAMSA-N
MW410.40 g/mol
LogP1.41
Rot. Bonds4

About (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556638) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556638
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1Cc2ccccc2C1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)15-5-23-6-16(25-15)24-13-10-29-14(18(28)17(13)27)9-26-7-11-3-1-2-4-12(11)8-26/h1-6,13-14,17-18,27-28H,7-10H2,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyBYFDVVQXXWLNDG-JFTQMJAMSA-N
XLogP1.41
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

1-Benzyl-5-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 91648261
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
(2R,3R,4R,5S)-2-benzyl-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982733
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
1-Benzylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556704
(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556875
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556893
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556638) is (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1Cc2ccccc2C1.
What is the InChIKey of (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BYFDVVQXXWLNDG-JFTQMJAMSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)15-5-23-6-16(25-15)24-13-10-29-14(18(28)17(13)27)9-26-7-11-3-1-2-4-12(11)8-26/h1-6,13-14,17-18,27-28H,7-10H2,(H,24,25)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 410.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).