(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C21H19ClF3N7O4S — CID 174226799

IUPAC(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESNc1nc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ccnn4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)cs1
InChIInChI=1S/C21H19ClF3N7O4S/c22-9-1-2-10(21(23,24)25)14(5-9)32-13(3-4-27-32)19-18(35)16(17(34)15(7-33)36-19)31-6-11(29-30-31)12-8-37-20(26)28-12/h1-6,8,15-19,33-35H,7H2,(H2,26,28)/t15-,16+,17+,18-,19+/m1/s1
InChIKeyUTJZBIDWBGITOR-SPOLIRPYSA-N
MW557.94 g/mol
LogP2.24
Rot. Bonds5

About (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 174226799) has the molecular formula C21H19ClF3N7O4S and a molecular weight of 557.94 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID174226799
Molecular FormulaC21H19ClF3N7O4S
Molecular Weight557.94 g/mol
Exact Mass557.09
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESNc1nc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ccnn4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)cs1
InChIInChI=1S/C21H19ClF3N7O4S/c22-9-1-2-10(21(23,24)25)14(5-9)32-13(3-4-27-32)19-18(35)16(17(34)15(7-33)36-19)31-6-11(29-30-31)12-8-37-20(26)28-12/h1-6,8,15-19,33-35H,7H2,(H2,26,28)/t15-,16+,17+,18-,19+/m1/s1
InChIKeyUTJZBIDWBGITOR-SPOLIRPYSA-N
XLogP2.24
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 174226799) is (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Nc1nc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4ccnn4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)cs1.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is UTJZBIDWBGITOR-SPOLIRPYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O4S/c22-9-1-2-10(21(23,24)25)14(5-9)32-13(3-4-27-32)19-18(35)16(17(34)15(7-33)36-19)31-6-11(29-30-31)12-8-37-20(26)28-12/h1-6,8,15-19,33-35H,7H2,(H2,26,28)/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 557.94 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 174226799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).