2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C31H33F3N6O2 — CID 155324570

About 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324570) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 155324570
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CC6COC(C6)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C31H33F3N6O2/c1-38(18-36)28(37)11-30(9-21(10-30)12-35)22-3-2-4-23(8-22)40-16-26-25(29(40)41)6-19(7-27(26)31(32,33)34)13-39-14-20-5-24(15-39)42-17-20/h2-4,6-8,18,20-21,24,36-37H,5,9-11,13-17H2,1H3/b36-18+,37-28-
• InChIKey: GPCMVJRJOOKNEV-YAFKIECHSA-N
• XLogP: 5.16
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.16
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-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324570) is 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-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-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CC6COC(C6)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-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is GPCMVJRJOOKNEV-YAFKIECHSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-38(18-36)28(37)11-30(9-21(10-30)12-35)22-3-2-4-23(8-22)40-16-26-25(29(40)41)6-19(7-27(26)31(32,33)34)13-39-14-20-5-24(15-39)42-17-20/h2-4,6-8,18,20-21,24,36-37H,5,9-11,13-17H2,1H3/b36-18+,37-28-.

What are the key properties of 2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 578.64 g/mol, XLogP of 5.16, 7 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-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).