N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide

C33H32FN3O2 — CID 68791074

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

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide (PubChem CID 68791074) has the molecular formula C33H32FN3O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide
• PubChem CID: 68791074
• Molecular Formula: C33H32FN3O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)c1ccccc1
• InChI: InChI=1S/C33H32FN3O2/c1-21-28-20-35-37(26-16-14-25(34)15-17-26)30(28)19-24-13-12-23(32(21)24)18-29(22-8-4-3-5-9-22)36-33(38)27-10-6-7-11-31(27)39-2/h3-11,14-17,20-21,23,29H,12-13,18-19H2,1-2H3,(H,36,38)/t21-,23+,29?/m0/s1
• InChIKey: CLLAOPMEWOVTLW-QKXQIYBMSA-N
• XLogP: 6.95
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.95
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 N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide (CID 68791074) is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide.

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

The canonical SMILES for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)c1ccccc1.

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

The InChIKey is CLLAOPMEWOVTLW-QKXQIYBMSA-N. The full InChI is InChI=1S/C33H32FN3O2/c1-21-28-20-35-37(26-16-14-25(34)15-17-26)30(28)19-24-13-12-23(32(21)24)18-29(22-8-4-3-5-9-22)36-33(38)27-10-6-7-11-31(27)39-2/h3-11,14-17,20-21,23,29H,12-13,18-19H2,1-2H3,(H,36,38)/t21-,23+,29?/m0/s1.

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

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide has a molecular weight of 521.64 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide is sourced from PubChem (CID 68791074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).