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

C31H29FN6O3S — CID 72550732

About [(4aR)-1-(4-fluorophenyl)-6-[(5-pyrrolidin-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-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72550732) has the molecular formula C31H29FN6O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(5-pyrrolidin-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-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 72550732
• Molecular Formula: C31H29FN6O3S
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.20
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[(5-pyrrolidin-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(N3CCCC3)c1)C2
• InChI: InChI=1S/C31H29FN6O3S/c32-24-6-8-25(9-7-24)38-29-15-23-10-14-37(42(40,41)27-16-26(19-33-20-27)36-12-3-4-13-36)21-31(23,17-22(29)18-35-38)30(39)28-5-1-2-11-34-28/h1-2,5-9,11,15-16,18-20H,3-4,10,12-14,17,21H2/t31-/m0/s1
• InChIKey: KNFWGWPVFUPDKJ-HKBQPEDESA-N
• XLogP: 4.30
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.30
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-pyrrolidin-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-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72550732) is [(4aR)-1-(4-fluorophenyl)-6-[(5-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N3CCCC3)c1)C2.

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

The InChIKey is KNFWGWPVFUPDKJ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H29FN6O3S/c32-24-6-8-25(9-7-24)38-29-15-23-10-14-37(42(40,41)27-16-26(19-33-20-27)36-12-3-4-13-36)21-31(23,17-22(29)18-35-38)30(39)28-5-1-2-11-34-28/h1-2,5-9,11,15-16,18-20H,3-4,10,12-14,17,21H2/t31-/m0/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[(5-pyrrolidin-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-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 584.68 g/mol, XLogP of 4.30, 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-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72550732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).