[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

C29H42FN3O — CID 176904780

About [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 176904780) has the molecular formula C29H42FN3O and a molecular weight of 467.67 g/mol. Its IUPAC name is [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

• Compound Name: [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
• PubChem CID: 176904780
• Molecular Formula: C29H42FN3O
• Molecular Weight: 467.67 g/mol
• Exact Mass: 467.33
• IUPAC Name: [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)[C@H](C)C2)ccc(F)c1-n1c(C)cc(C(C)(C)C)c1C
• InChI: InChI=1S/C29H42FN3O/c1-19-16-25(29(5,6)7)22(4)33(19)27-21(3)24(12-13-26(27)30)18-31-14-15-32(20(2)17-31)28(34)23-10-8-9-11-23/h12-13,16,20,23H,8-11,14-15,17-18H2,1-7H3/t20-/m1/s1
• InChIKey: BLAAONLMEBSKTI-HXUWFJFHSA-N
• XLogP: 6.06
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?

The IUPAC name of [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (CID 176904780) is [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.

What is the SMILES notation for [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?

The canonical SMILES for [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@H](C)C2)ccc(F)c1-n1c(C)cc(C(C)(C)C)c1C.

What is the InChIKey of [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?

The InChIKey is BLAAONLMEBSKTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H42FN3O/c1-19-16-25(29(5,6)7)22(4)33(19)27-21(3)24(12-13-26(27)30)18-31-14-15-32(20(2)17-31)28(34)23-10-8-9-11-23/h12-13,16,20,23H,8-11,14-15,17-18H2,1-7H3/t20-/m1/s1.

What are the key properties of [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?

[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 467.67 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 176904780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).