(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H22F4N4O3S — CID 56849039

About (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 56849039) has the molecular formula C24H22F4N4O3S and a molecular weight of 522.52 g/mol. Its IUPAC name is (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 56849039
• Molecular Formula: C24H22F4N4O3S
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.13
• IUPAC Name: (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)nc1)C2
• InChI: InChI=1S/C24H22F4N4O3S/c1-35-15-23-11-16-12-30-32(19-4-2-18(25)3-5-19)21(16)10-17(23)8-9-31(14-23)36(33,34)20-6-7-22(29-13-20)24(26,27)28/h2-7,10,12-13H,8-9,11,14-15H2,1H3/t23-/m1/s1
• InChIKey: JKCPEYSPGNHOJY-HSZRJFAPSA-N
• XLogP: 4.09
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 56849039) is (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)nc1)C2.

What is the InChIKey of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is JKCPEYSPGNHOJY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F4N4O3S/c1-35-15-23-11-16-12-30-32(19-4-2-18(25)3-5-19)21(16)10-17(23)8-9-31(14-23)36(33,34)20-6-7-22(29-13-20)24(26,27)28/h2-7,10,12-13H,8-9,11,14-15H2,1H3/t23-/m1/s1.

What are the key properties of (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 522.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 56849039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).