[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C28H24F4N6O2S — CID 135159965

IUPAC[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1nc(S(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1C
InChIInChI=1S/C28H24F4N6O2S/c1-17-35-25(15-36(17)2)41(40)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,16-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14-15H,8,10,13,16H2,1-2H3
InChIKeyRAGFIVSLPCGNER-UHFFFAOYSA-N
MW584.60 g/mol
LogP4.70
Rot. Bonds5

About [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 135159965) has the molecular formula C28H24F4N6O2S and a molecular weight of 584.60 g/mol. Its IUPAC name is [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID135159965
Molecular FormulaC28H24F4N6O2S
Molecular Weight584.60 g/mol
Exact Mass584.16
IUPAC Name[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1nc(S(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1C
InChIInChI=1S/C28H24F4N6O2S/c1-17-35-25(15-36(17)2)41(40)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,16-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14-15H,8,10,13,16H2,1-2H3
InChIKeyRAGFIVSLPCGNER-UHFFFAOYSA-N
XLogP4.70
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-(1,2-dimethylimidazol-4-yl)sulfinyl-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 [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 135159965) is [6-(1,2-dimethylimidazol-4-yl)sulfinyl-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 [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cc1nc(S(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1C.
What is the InChIKey of [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is RAGFIVSLPCGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O2S/c1-17-35-25(15-36(17)2)41(40)37-10-8-19-12-24-18(14-34-38(24)22-5-3-21(29)4-6-22)13-27(19,16-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14-15H,8,10,13,16H2,1-2H3.
What are the key properties of [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 584.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,2-dimethylimidazol-4-yl)sulfinyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 135159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).