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

C25H19F2N5O3S2 — CID 72550507

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)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)c1cncc(F)c1)C2
InChIInChI=1S/C25H19F2N5O3S2/c26-18-1-3-20(4-2-18)32-22-9-17-5-7-31(37(34,35)21-10-19(27)13-28-14-21)15-25(17,11-16(22)12-30-32)23(33)24-29-6-8-36-24/h1-4,6,8-10,12-14H,5,7,11,15H2/t25-/m0/s1
InChIKeyWDCWLRKRIZSIQM-VWLOTQADSA-N
MW539.59 g/mol
LogP3.91
Rot. Bonds5

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

[(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72550507) has the molecular formula C25H19F2N5O3S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)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-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72550507
Molecular FormulaC25H19F2N5O3S2
Molecular Weight539.59 g/mol
Exact Mass539.09
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)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)c1cncc(F)c1)C2
InChIInChI=1S/C25H19F2N5O3S2/c26-18-1-3-20(4-2-18)32-22-9-17-5-7-31(37(34,35)21-10-19(27)13-28-14-21)15-25(17,11-16(22)12-30-32)23(33)24-29-6-8-36-24/h1-4,6,8-10,12-14H,5,7,11,15H2/t25-/m0/s1
InChIKeyWDCWLRKRIZSIQM-VWLOTQADSA-N
XLogP3.91
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.91
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-[(5-fluoro-3-pyridinyl)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-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72550507) is [(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)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-[(5-fluoro-3-pyridinyl)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-[(5-fluoro-3-pyridinyl)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)c1cncc(F)c1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is WDCWLRKRIZSIQM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H19F2N5O3S2/c26-18-1-3-20(4-2-18)32-22-9-17-5-7-31(37(34,35)21-10-19(27)13-28-14-21)15-25(17,11-16(22)12-30-32)23(33)24-29-6-8-36-24/h1-4,6,8-10,12-14H,5,7,11,15H2/t25-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 539.59 g/mol, XLogP of 3.91, 5 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-[(5-fluoro-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72550507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).