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

C28H24F4N6O3S — CID 72549852

IUPAC[(4aR)-6-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCn1nccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C28H24F4N6O3S/c1-2-37-25(8-11-34-37)42(40,41)36-12-9-19-14-24-18(16-35-38(24)22-5-3-21(29)4-6-22)15-27(19,17-36)26(39)23-13-20(7-10-33-23)28(30,31)32/h3-8,10-11,13-14,16H,2,9,12,15,17H2,1H3/t27-/m0/s1
InChIKeyIXOFUEHJXADDKF-MHZLTWQESA-N
MW600.60 g/mol
LogP4.55
Rot. Bonds6

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

[(4aR)-6-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 72549852) has the molecular formula C28H24F4N6O3S and a molecular weight of 600.60 g/mol. Its IUPAC name is [(4aR)-6-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID72549852
Molecular FormulaC28H24F4N6O3S
Molecular Weight600.60 g/mol
Exact Mass600.16
IUPAC Name[(4aR)-6-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCn1nccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C28H24F4N6O3S/c1-2-37-25(8-11-34-37)42(40,41)36-12-9-19-14-24-18(16-35-38(24)22-5-3-21(29)4-6-22)15-27(19,17-36)26(39)23-13-20(7-10-33-23)28(30,31)32/h3-8,10-11,13-14,16H,2,9,12,15,17H2,1H3/t27-/m0/s1
InChIKeyIXOFUEHJXADDKF-MHZLTWQESA-N
XLogP4.55
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aR)-6-(2-ethylpyrazol-3-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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Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 72549852) is [(4aR)-6-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is CCn1nccc1S(=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-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is IXOFUEHJXADDKF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24F4N6O3S/c1-2-37-25(8-11-34-37)42(40,41)36-12-9-19-14-24-18(16-35-38(24)22-5-3-21(29)4-6-22)15-27(19,17-36)26(39)23-13-20(7-10-33-23)28(30,31)32/h3-8,10-11,13-14,16H,2,9,12,15,17H2,1H3/t27-/m0/s1.
What are the key properties of [(4aR)-6-(2-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR)-6-(2-ethylpyrazol-3-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 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(2-ethylpyrazol-3-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 72549852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).