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

C26H23F4N7O3S — CID 118092367

IUPAC[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc(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/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1
InChIKeyHWJYJKAURRIWJM-GKVSMKOHSA-N
MW589.58 g/mol
LogP3.23
Rot. Bonds5

About [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 118092367) has the molecular formula C26H23F4N7O3S and a molecular weight of 589.58 g/mol. Its IUPAC name is [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID118092367
Molecular FormulaC26H23F4N7O3S
Molecular Weight589.58 g/mol
Exact Mass589.15
IUPAC Name[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1ncc(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/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1
InChIKeyHWJYJKAURRIWJM-GKVSMKOHSA-N
XLogP3.23
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 118092367) is [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cn1ncc(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-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is HWJYJKAURRIWJM-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H23F4N7O3S/c1-35-32-14-23(34-35)41(39,40)36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-6,8,10,13-14,17H,7,9,11-12,15H2,1H3/t17-,25-/m0/s1.
What are the key properties of [(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-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-methyltriazol-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 589.58 g/mol, XLogP of 3.23, 5 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-methyltriazol-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 118092367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).