[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C28H27F4N7O3S — CID 118092354

IUPAC[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)n1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
InChIInChI=1S/C28H27F4N7O3S/c1-17(2)39-35-15-25(36-39)43(41,42)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(40)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11,14-15,17,19H,8,10,12-13,16H2,1-2H3/t19-,27-/m0/s1
InChIKeyVOCWELDPOVTHHG-PPHZAIPVSA-N
MW617.63 g/mol
LogP4.28
Rot. Bonds6

About [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 118092354) has the molecular formula C28H27F4N7O3S and a molecular weight of 617.63 g/mol. Its IUPAC name is [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID118092354
Molecular FormulaC28H27F4N7O3S
Molecular Weight617.63 g/mol
Exact Mass617.18
IUPAC Name[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)n1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
InChIInChI=1S/C28H27F4N7O3S/c1-17(2)39-35-15-25(36-39)43(41,42)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(40)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11,14-15,17,19H,8,10,12-13,16H2,1-2H3/t19-,27-/m0/s1
InChIKeyVOCWELDPOVTHHG-PPHZAIPVSA-N
XLogP4.28
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[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,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 118092354) is [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)n1ncc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.
What is the InChIKey of [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is VOCWELDPOVTHHG-PPHZAIPVSA-N. The full InChI is InChI=1S/C28H27F4N7O3S/c1-17(2)39-35-15-25(36-39)43(41,42)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(40)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11,14-15,17,19H,8,10,12-13,16H2,1-2H3/t19-,27-/m0/s1.
What are the key properties of [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 617.63 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 118092354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).