[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone

C27H22F4N6O3S — CID 72550283

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H22F4N6O3S/c1-35-25(32-16-34-35)24(38)26-13-17-14-33-37(21-6-4-20(28)5-7-21)23(17)12-19(26)10-11-36(15-26)41(39,40)22-8-2-18(3-9-22)27(29,30)31/h2-9,12,14,16H,10-11,13,15H2,1H3/t26-/m0/s1
InChIKeyUGTSNQIAEIYAPD-SANMLTNESA-N
MW586.57 g/mol
LogP4.06
Rot. Bonds5

About [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 72550283) has the molecular formula C27H22F4N6O3S and a molecular weight of 586.57 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID72550283
Molecular FormulaC27H22F4N6O3S
Molecular Weight586.57 g/mol
Exact Mass586.14
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H22F4N6O3S/c1-35-25(32-16-34-35)24(38)26-13-17-14-33-37(21-6-4-20(28)5-7-21)23(17)12-19(26)10-11-36(15-26)41(39,40)22-8-2-18(3-9-22)27(29,30)31/h2-9,12,14,16H,10-11,13,15H2,1H3/t26-/m0/s1
InChIKeyUGTSNQIAEIYAPD-SANMLTNESA-N
XLogP4.06
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone (CID 72550283) is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone is Cn1ncnc1C(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is UGTSNQIAEIYAPD-SANMLTNESA-N. The full InChI is InChI=1S/C27H22F4N6O3S/c1-35-25(32-16-34-35)24(38)26-13-17-14-33-37(21-6-4-20(28)5-7-21)23(17)12-19(26)10-11-36(15-26)41(39,40)22-8-2-18(3-9-22)27(29,30)31/h2-9,12,14,16H,10-11,13,15H2,1H3/t26-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 586.57 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 72550283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).