N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide

C28H31FN4O4S — CID 67199955

About N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide

N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide (PubChem CID 67199955) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
• PubChem CID: 67199955
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C[C@@H]2CCC3=C2[C@@H](C)c2cnn(-c4ccc(F)cc4)c2C3)cc1
• InChI: InChI=1S/C28H31FN4O4S/c1-18-26-16-30-33(24-9-5-22(29)6-10-24)27(26)15-20-3-4-21(28(18)20)17-32(13-14-34)38(36,37)25-11-7-23(8-12-25)31-19(2)35/h5-12,16,18,21,34H,3-4,13-15,17H2,1-2H3,(H,31,35)/t18-,21-/m0/s1
• InChIKey: OGEUTODTXVHUSM-RXVVDRJESA-N
• XLogP: 4.02
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide (CID 67199955) is N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C[C@@H]2CCC3=C2[C@@H](C)c2cnn(-c4ccc(F)cc4)c2C3)cc1.

What is the InChIKey of N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide?

The InChIKey is OGEUTODTXVHUSM-RXVVDRJESA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-18-26-16-30-33(24-9-5-22(29)6-10-24)27(26)15-20-3-4-21(28(18)20)17-32(13-14-34)38(36,37)25-11-7-23(8-12-25)31-19(2)35/h5-12,16,18,21,34H,3-4,13-15,17H2,1-2H3,(H,31,35)/t18-,21-/m0/s1.

What are the key properties of N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide?

N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide has a molecular weight of 538.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 67199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).