[(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

C32H31FN6O3S — CID 72550950

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

[(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72550950) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 72550950
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• SMILES: O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CCCCC3)c1)C2
• InChI: InChI=1S/C32H31FN6O3S/c33-25-7-9-26(10-8-25)39-30-16-24-11-15-38(43(41,42)28-17-27(20-34-21-28)37-13-4-1-5-14-37)22-32(24,18-23(30)19-36-39)31(40)29-6-2-3-12-35-29/h2-3,6-10,12,16-17,19-21H,1,4-5,11,13-15,18,22H2/t32-/m0/s1
• InChIKey: KDJOKMKJVINOJL-YTTGMZPUSA-N
• XLogP: 4.70
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72550950) is [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cncc(N3CCCCC3)c1)C2.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The InChIKey is KDJOKMKJVINOJL-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c33-25-7-9-26(10-8-25)39-30-16-24-11-15-38(43(41,42)28-17-27(20-34-21-28)37-13-4-1-5-14-37)22-32(24,18-23(30)19-36-39)31(40)29-6-2-3-12-35-29/h2-3,6-10,12,16-17,19-21H,1,4-5,11,13-15,18,22H2/t32-/m0/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

[(4aR)-1-(4-fluorophenyl)-6-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 598.70 g/mol, XLogP of 4.70, 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-[(5-piperidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72550950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).