N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide

C31H36FN3O — CID 68790007

About N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide (PubChem CID 68790007) has the molecular formula C31H36FN3O and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide
• PubChem CID: 68790007
• Molecular Formula: C31H36FN3O
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.28
• IUPAC Name: N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide
• SMILES: C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CC(NC(=O)CC(C)(C)C)c1ccccc1)CC2
• InChI: InChI=1S/C31H36FN3O/c1-20-26-19-33-35(25-14-12-24(32)13-15-25)28(26)17-23-11-10-22(30(20)23)16-27(21-8-6-5-7-9-21)34-29(36)18-31(2,3)4/h5-9,12-15,17,19-20,22,27,33H,10-11,16,18H2,1-4H3,(H,34,36)/t20-,22+,27?/m0/s1
• InChIKey: WBSDNYNGEPBODZ-VYEWMXHSSA-N
• XLogP: 6.96
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide (CID 68790007) is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CC(NC(=O)CC(C)(C)C)c1ccccc1)CC2.

What is the InChIKey of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide?

The InChIKey is WBSDNYNGEPBODZ-VYEWMXHSSA-N. The full InChI is InChI=1S/C31H36FN3O/c1-20-26-19-33-35(25-14-12-24(32)13-15-25)28(26)17-23-11-10-22(30(20)23)16-27(21-8-6-5-7-9-21)34-29(36)18-31(2,3)4/h5-9,12-15,17,19-20,22,27,33H,10-11,16,18H2,1-4H3,(H,34,36)/t20-,22+,27?/m0/s1.

What are the key properties of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide?

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide has a molecular weight of 485.65 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 68790007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).