[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C28H24F4N6O3S — CID 72549853

IUPAC[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C28H24F4N6O3S/c1-16-25(17(2)36-35-16)42(40,41)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,15-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14H,8,10,13,15H2,1-2H3,(H,35,36)/t27-/m0/s1
InChIKeyIRZFAZNAAKKURN-MHZLTWQESA-N
MW600.60 g/mol
LogP4.67
Rot. Bonds5

About [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 72549853) has the molecular formula C28H24F4N6O3S and a molecular weight of 600.60 g/mol. Its IUPAC name is [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID72549853
Molecular FormulaC28H24F4N6O3S
Molecular Weight600.60 g/mol
Exact Mass600.16
IUPAC Name[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C28H24F4N6O3S/c1-16-25(17(2)36-35-16)42(40,41)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,15-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14H,8,10,13,15H2,1-2H3,(H,35,36)/t27-/m0/s1
InChIKeyIRZFAZNAAKKURN-MHZLTWQESA-N
XLogP4.67
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

Relacorilant
CID 73051463
Dazucorilant
CID 72192163
Exicorilant
CID 118092367
Nenocorilant
CID 89954189
[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547740
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547975
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone
CID 72548209
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 72548214
[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 72548216
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methylpyridin-2-yl)methanone
CID 72548678
(R)-(1-(4-fluorophenyl)-6-((4-fluorophenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(pyridin-2-yl)methanone
CID 72548922
[(4aR)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72548925

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 72549853) is [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is IRZFAZNAAKKURN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24F4N6O3S/c1-16-25(17(2)36-35-16)42(40,41)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,15-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14H,8,10,13,15H2,1-2H3,(H,35,36)/t27-/m0/s1.
What are the key properties of [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 600.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 72549853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).