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

C25H25FN4O4S2 — CID 72548924

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-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)CC1CCCO1)C2
InChIInChI=1S/C25H25FN4O4S2/c26-19-3-5-20(6-4-19)30-22-12-18-7-9-29(36(32,33)15-21-2-1-10-34-21)16-25(18,13-17(22)14-28-30)23(31)24-27-8-11-35-24/h3-6,8,11-12,14,21H,1-2,7,9-10,13,15-16H2/t21?,25-/m0/s1
InChIKeyDIKRBIQUFDZJNI-QBGQUKIHSA-N
MW528.63 g/mol
LogP3.49
Rot. Bonds6

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

[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72548924) has the molecular formula C25H25FN4O4S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-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-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72548924
Molecular FormulaC25H25FN4O4S2
Molecular Weight528.63 g/mol
Exact Mass528.13
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-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)CC1CCCO1)C2
InChIInChI=1S/C25H25FN4O4S2/c26-19-3-5-20(6-4-19)30-22-12-18-7-9-29(36(32,33)15-21-2-1-10-34-21)16-25(18,13-17(22)14-28-30)23(31)24-27-8-11-35-24/h3-6,8,11-12,14,21H,1-2,7,9-10,13,15-16H2/t21?,25-/m0/s1
InChIKeyDIKRBIQUFDZJNI-QBGQUKIHSA-N
XLogP3.49
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-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-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72548924) is [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-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-(oxolan-2-ylmethylsulfonyl)-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-(oxolan-2-ylmethylsulfonyl)-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)CC1CCCO1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is DIKRBIQUFDZJNI-QBGQUKIHSA-N. The full InChI is InChI=1S/C25H25FN4O4S2/c26-19-3-5-20(6-4-19)30-22-12-18-7-9-29(36(32,33)15-21-2-1-10-34-21)16-25(18,13-17(22)14-28-30)23(31)24-27-8-11-35-24/h3-6,8,11-12,14,21H,1-2,7,9-10,13,15-16H2/t21?,25-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 528.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72548924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).