2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide

C27H27F2N3O2S — CID 67199338

About 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide

2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 67199338) has the molecular formula C27H27F2N3O2S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 67199338
• Molecular Formula: C27H27F2N3O2S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C27H27F2N3O2S/c1-3-14-31(35(33,34)26-7-5-4-6-24(26)29)17-20-9-8-19-15-25-23(18(2)27(19)20)16-30-32(25)22-12-10-21(28)11-13-22/h3-7,10-13,15-16,18,20,30H,1,8-9,14,17H2,2H3/t18-,20+/m0/s1
• InChIKey: WZLWJXVKINXVCF-AZUAARDMSA-N
• XLogP: 5.29
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide (CID 67199338) is 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide.

What is the SMILES notation for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide?

The canonical SMILES for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide?

The InChIKey is WZLWJXVKINXVCF-AZUAARDMSA-N. The full InChI is InChI=1S/C27H27F2N3O2S/c1-3-14-31(35(33,34)26-7-5-4-6-24(26)29)17-20-9-8-19-15-25-23(18(2)27(19)20)16-30-32(25)22-12-10-21(28)11-13-22/h3-7,10-13,15-16,18,20,30H,1,8-9,14,17H2,2H3/t18-,20+/m0/s1.

What are the key properties of 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide?

2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 67199338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).