[4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone

C29H30FN3O3S — CID 66862513

About [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone

[4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone (PubChem CID 66862513) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone
• PubChem CID: 66862513
• Molecular Formula: C29H30FN3O3S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.20
• IUPAC Name: [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone
• SMILES: C[C@@H]1C2=C(CC[C@H]2C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C29H30FN3O3S/c1-19-26-18-31-33(22-10-8-21(30)9-11-22)27(26)17-20-7-12-25(28(19)20)29(34)32-15-13-24(14-16-32)37(35,36)23-5-3-2-4-6-23/h2-6,8-11,18-19,24-25H,7,12-17H2,1H3/t19-,25+/m0/s1
• InChIKey: ZFLIXPAMHGNFQP-UQBPGWFLSA-N
• XLogP: 4.84
• TPSA: 72.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone?

The IUPAC name of [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone (CID 66862513) is [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone.

What is the SMILES notation for [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone?

The canonical SMILES for [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone is C[C@@H]1C2=C(CC[C@H]2C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone?

The InChIKey is ZFLIXPAMHGNFQP-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-19-26-18-31-33(22-10-8-21(30)9-11-22)27(26)17-20-7-12-25(28(19)20)29(34)32-15-13-24(14-16-32)37(35,36)23-5-3-2-4-6-23/h2-6,8-11,18-19,24-25H,7,12-17H2,1H3/t19-,25+/m0/s1.

What are the key properties of [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone?

[4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone has a molecular weight of 519.64 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone is sourced from PubChem (CID 66862513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).