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

C29H27FN6OS — CID 139471769

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

[6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 139471769) has the molecular formula C29H27FN6OS and a molecular weight of 526.64 g/mol. Its IUPAC name is [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 139471769
• Molecular Formula: C29H27FN6OS
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.20
• IUPAC Name: [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• SMILES: CN(C)c1ccc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ccccn3)C2)cn1
• InChI: InChI=1S/C29H27FN6OS/c1-34(2)27-11-10-24(18-32-27)38-35-14-12-21-15-26-20(17-33-36(26)23-8-6-22(30)7-9-23)16-29(21,19-35)28(37)25-5-3-4-13-31-25/h3-11,13,15,17-18H,12,14,16,19H2,1-2H3
• InChIKey: FCLCSJLBDKBPNX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 139471769) is [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is CN(C)c1ccc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ccccn3)C2)cn1.

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

The InChIKey is FCLCSJLBDKBPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6OS/c1-34(2)27-11-10-24(18-32-27)38-35-14-12-21-15-26-20(17-33-36(26)23-8-6-22(30)7-9-23)16-29(21,19-35)28(37)25-5-3-4-13-31-25/h3-11,13,15,17-18H,12,14,16,19H2,1-2H3.

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

[6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 526.64 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 139471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).