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

C27H21F4N5O3S — CID 127036544

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-yl)methanone
SMILESO=C(c1ncc[nH]1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H21F4N5O3S/c28-20-3-5-21(6-4-20)36-23-13-19-9-12-35(40(38,39)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-34-36)24(37)25-32-10-11-33-25/h1-8,10-11,13,15H,9,12,14,16H2,(H,32,33)/t26-/m0/s1
InChIKeyUBVLDRKGWUBHPL-SANMLTNESA-N
MW571.56 g/mol
LogP4.66
Rot. Bonds5

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

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 127036544) has the molecular formula C27H21F4N5O3S and a molecular weight of 571.56 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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone
PubChem CID127036544
Molecular FormulaC27H21F4N5O3S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-yl)methanone
SMILESO=C(c1ncc[nH]1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C27H21F4N5O3S/c28-20-3-5-21(6-4-20)36-23-13-19-9-12-35(40(38,39)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-34-36)24(37)25-32-10-11-33-25/h1-8,10-11,13,15H,9,12,14,16H2,(H,32,33)/t26-/m0/s1
InChIKeyUBVLDRKGWUBHPL-SANMLTNESA-N
XLogP4.66
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone (CID 127036544) is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-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]-(1H-imidazol-2-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]-(1H-imidazol-2-yl)methanone is O=C(c1ncc[nH]1)[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]-(1H-imidazol-2-yl)methanone?
The InChIKey is UBVLDRKGWUBHPL-SANMLTNESA-N. The full InChI is InChI=1S/C27H21F4N5O3S/c28-20-3-5-21(6-4-20)36-23-13-19-9-12-35(40(38,39)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-34-36)24(37)25-32-10-11-33-25/h1-8,10-11,13,15H,9,12,14,16H2,(H,32,33)/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]-(1H-imidazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 571.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 127036544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).