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

C20H23F3N4O3 — CID 171556875

IUPAC(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-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]1CN1CCc2ccccc2C1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)16-7-24-8-17(26-16)25-14-11-30-15(19(29)18(14)28)10-27-6-5-12-3-1-2-4-13(12)9-27/h1-4,7-8,14-15,18-19,28-29H,5-6,9-11H2,(H,25,26)/t14-,15+,18+,19-/m0/s1
InChIKeySMCDTTRKPFSPAO-SFUIVIKGSA-N
MW424.42 g/mol
LogP1.45
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556875) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556875
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-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]1CN1CCc2ccccc2C1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)16-7-24-8-17(26-16)25-14-11-30-15(19(29)18(14)28)10-27-6-5-12-3-1-2-4-13(12)9-27/h1-4,7-8,14-15,18-19,28-29H,5-6,9-11H2,(H,25,26)/t14-,15+,18+,19-/m0/s1
InChIKeySMCDTTRKPFSPAO-SFUIVIKGSA-N
XLogP1.45
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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

1,2,3,4a,5,7,8,8a-Octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol
CID 123554357
(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
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167491147
(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259515
5-[[8-[4-(Trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259568
(3R,4R)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-4-ol
CID 169259648
(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxolan-3-ol
CID 169259651
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-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]1CN1CCc2ccccc2C1.
What is the InChIKey of (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is SMCDTTRKPFSPAO-SFUIVIKGSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)16-7-24-8-17(26-16)25-14-11-30-15(19(29)18(14)28)10-27-6-5-12-3-1-2-4-13(12)9-27/h1-4,7-8,14-15,18-19,28-29H,5-6,9-11H2,(H,25,26)/t14-,15+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 424.42 g/mol, XLogP of 1.45, 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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).