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

C26H20F2N4O3S2 — CID 72548923

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(F)c1)C2
InChIInChI=1S/C26H20F2N4O3S2/c27-19-4-6-21(7-5-19)32-23-12-18-8-10-31(37(34,35)22-3-1-2-20(28)13-22)16-26(18,14-17(23)15-30-32)24(33)25-29-9-11-36-25/h1-7,9,11-13,15H,8,10,14,16H2/t26-/m0/s1
InChIKeyQPTVGBQZEJXRHX-SANMLTNESA-N
MW538.60 g/mol
LogP4.51
Rot. Bonds5

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

[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72548923) has the molecular formula C26H20F2N4O3S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72548923
Molecular FormulaC26H20F2N4O3S2
Molecular Weight538.60 g/mol
Exact Mass538.09
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(F)c1)C2
InChIInChI=1S/C26H20F2N4O3S2/c27-19-4-6-21(7-5-19)32-23-12-18-8-10-31(37(34,35)22-3-1-2-20(28)13-22)16-26(18,14-17(23)15-30-32)24(33)25-29-9-11-36-25/h1-7,9,11-13,15H,8,10,14,16H2/t26-/m0/s1
InChIKeyQPTVGBQZEJXRHX-SANMLTNESA-N
XLogP4.51
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72548923) is [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cccc(F)c1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is QPTVGBQZEJXRHX-SANMLTNESA-N. The full InChI is InChI=1S/C26H20F2N4O3S2/c27-19-4-6-21(7-5-19)32-23-12-18-8-10-31(37(34,35)22-3-1-2-20(28)13-22)16-26(18,14-17(23)15-30-32)24(33)25-29-9-11-36-25/h1-7,9,11-13,15H,8,10,14,16H2/t26-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 538.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).