(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C18H17F3N4O2S — CID 130227165

IUPAC(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3cccc(C(F)(F)F)c3)nccn12
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)11-3-1-2-10(6-11)7-23-16-17-24-8-12(25(17)5-4-22-16)15-14(27)13(26)9-28-15/h1-6,8,13-15,26-27H,7,9H2,(H,22,23)/t13-,14-,15+/m1/s1
InChIKeyBIDWCAYMYSRGIX-KFWWJZLASA-N
MW410.42 g/mol
LogP2.87
Rot. Bonds4

About (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130227165) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130227165
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3cccc(C(F)(F)F)c3)nccn12
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)11-3-1-2-10(6-11)7-23-16-17-24-8-12(25(17)5-4-22-16)15-14(27)13(26)9-28-15/h1-6,8,13-15,26-27H,7,9H2,(H,22,23)/t13-,14-,15+/m1/s1
InChIKeyBIDWCAYMYSRGIX-KFWWJZLASA-N
XLogP2.87
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130227165) is (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3cccc(C(F)(F)F)c3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is BIDWCAYMYSRGIX-KFWWJZLASA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)11-3-1-2-10(6-11)7-23-16-17-24-8-12(25(17)5-4-22-16)15-14(27)13(26)9-28-15/h1-6,8,13-15,26-27H,7,9H2,(H,22,23)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 410.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[[3-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130227165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).