2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C33H39F3N6O2 — CID 155324520

About 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324520) has the molecular formula C33H39F3N6O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 155324520
• Molecular Formula: C33H39F3N6O2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.31
• IUPAC Name: 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(COC)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C33H39F3N6O2/c1-40(21-38)30(39)15-32(13-24(14-32)16-37)25-7-5-8-26(12-25)42-19-28-27(31(42)43)10-23(11-29(28)33(34,35)36)18-41-9-4-3-6-22(17-41)20-44-2/h5,7-8,10-12,21-22,24,38-39H,3-4,6,9,13-15,17-20H2,1-2H3/b38-21+,39-30-
• InChIKey: RFZBDXFSXXXOHZ-QVXLLIBASA-N
• XLogP: 6.19
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324520) is 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

What is the SMILES notation for 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(COC)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H].

What is the InChIKey of 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is RFZBDXFSXXXOHZ-QVXLLIBASA-N. The full InChI is InChI=1S/C33H39F3N6O2/c1-40(21-38)30(39)15-32(13-24(14-32)16-37)25-7-5-8-26(12-25)42-19-28-27(31(42)43)10-23(11-29(28)33(34,35)36)18-41-9-4-3-6-22(17-41)20-44-2/h5,7-8,10-12,21-22,24,38-39H,3-4,6,9,13-15,17-20H2,1-2H3/b38-21+,39-30-.

What are the key properties of 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 608.71 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).