2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C31H31F5N6O — CID 155324538

About 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324538) has the molecular formula C31H31F5N6O and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 155324538
• Molecular Formula: C31H31F5N6O
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.25
• IUPAC Name: 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CNC5CC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C31H31F5N6O/c1-41(16-38)27(39)12-29(10-18(11-29)13-37)19-3-2-4-21(7-19)42-15-23-22(28(42)43)5-17(6-24(23)31(34,35)36)14-40-20-8-25-26(9-20)30(25,32)33/h2-7,16,18,20,25-26,38-40H,8-12,14-15H2,1H3/b38-16+,39-27-
• InChIKey: SSVCQAYLSMMCLP-LDWIFXNJSA-N
• XLogP: 6.08
• TPSA: 107.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324538) is 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CNC5CC6C(C5)C6(F)F)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-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is SSVCQAYLSMMCLP-LDWIFXNJSA-N. The full InChI is InChI=1S/C31H31F5N6O/c1-41(16-38)27(39)12-29(10-18(11-29)13-37)19-3-2-4-21(7-19)42-15-23-22(28(42)43)5-17(6-24(23)31(34,35)36)14-40-20-8-25-26(9-20)30(25,32)33/h2-7,16,18,20,25-26,38-40H,8-12,14-15H2,1H3/b38-16+,39-27-.

What are the key properties of 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 598.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).