N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide

C34H41F3N8O2 — CID 175476233

About N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide

N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide (PubChem CID 175476233) has the molecular formula C34H41F3N8O2 and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 175476233
• Molecular Formula: C34H41F3N8O2
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.33
• IUPAC Name: N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)CC4C(C)C)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C34H41F3N8O2/c1-6-31(46)40-28-14-23(33(8-7-9-33)16-30-41-38-20-43(30)5)15-29(39-28)45-18-25-24(32(45)47)12-22(13-26(25)34(35,36)37)17-44-11-10-42(4)19-27(44)21(2)3/h6,12-15,20-21,27H,1,7-11,16-19H2,2-5H3,(H,39,40,46)
• InChIKey: HAPZBUDFGUEAKG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide (CID 175476233) is N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(C2(Cc3nncn3C)CCC2)cc(N2Cc3c(cc(CN4CCN(C)CC4C(C)C)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide?

The InChIKey is HAPZBUDFGUEAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O2/c1-6-31(46)40-28-14-23(33(8-7-9-33)16-30-41-38-20-43(30)5)15-29(39-28)45-18-25-24(32(45)47)12-22(13-26(25)34(35,36)37)17-44-11-10-42(4)19-27(44)21(2)3/h6,12-15,20-21,27H,1,7-11,16-19H2,2-5H3,(H,39,40,46).

What are the key properties of N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide?

N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 650.75 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175476233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).