[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol

C27H22F4N4O2S2 — CID 139471675

IUPAC[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol
SMILESO=S(c1ccc(C(F)(F)F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(O)c2nccs2)C1
InChIInChI=1S/C27H22F4N4O2S2/c28-20-3-5-21(6-4-20)35-23-13-19-9-11-34(39(37)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-33-35)24(36)25-32-10-12-38-25/h1-8,10,12-13,15,24,36H,9,11,14,16H2
InChIKeyGQUUMWDCSAXYCF-UHFFFAOYSA-N
MW574.63 g/mol
LogP5.57
Rot. Bonds5

About [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol

[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol (PubChem CID 139471675) has the molecular formula C27H22F4N4O2S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol
PubChem CID139471675
Molecular FormulaC27H22F4N4O2S2
Molecular Weight574.63 g/mol
Exact Mass574.11
IUPAC Name[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol
SMILESO=S(c1ccc(C(F)(F)F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(O)c2nccs2)C1
InChIInChI=1S/C27H22F4N4O2S2/c28-20-3-5-21(6-4-20)35-23-13-19-9-11-34(39(37)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-33-35)24(36)25-32-10-12-38-25/h1-8,10,12-13,15,24,36H,9,11,14,16H2
InChIKeyGQUUMWDCSAXYCF-UHFFFAOYSA-N
XLogP5.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol?
The IUPAC name of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol (CID 139471675) is [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol.
What is the SMILES notation for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol?
The canonical SMILES for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol is O=S(c1ccc(C(F)(F)F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(O)c2nccs2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol?
The InChIKey is GQUUMWDCSAXYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O2S2/c28-20-3-5-21(6-4-20)35-23-13-19-9-11-34(39(37)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-33-35)24(36)25-32-10-12-38-25/h1-8,10,12-13,15,24,36H,9,11,14,16H2.
What are the key properties of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol?
[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol has a molecular weight of 574.63 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 139471675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).