2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C32H33F5N6O — CID 155324618

About 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324618) has the molecular formula C32H33F5N6O and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 155324618
• Molecular Formula: C32H33F5N6O
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CC6CCC(F)(F)C6C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C32H33F5N6O/c1-41(18-39)28(40)12-30(10-20(11-30)13-38)22-3-2-4-23(9-22)43-16-25-24(29(43)44)7-19(8-26(25)32(35,36)37)14-42-15-21-5-6-31(33,34)27(21)17-42/h2-4,7-9,18,20-21,27,39-40H,5-6,10-12,14-17H2,1H3/b39-18+,40-28-
• InChIKey: FJFQHDJHKLPHPF-BHLWERTPSA-N
• XLogP: 6.42
• TPSA: 98.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324618) is 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CC6CCC(F)(F)C6C5)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-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is FJFQHDJHKLPHPF-BHLWERTPSA-N. The full InChI is InChI=1S/C32H33F5N6O/c1-41(18-39)28(40)12-30(10-20(11-30)13-38)22-3-2-4-23(9-22)43-16-25-24(29(43)44)7-19(8-26(25)32(35,36)37)14-42-15-21-5-6-31(33,34)27(21)17-42/h2-4,7-9,18,20-21,27,39-40H,5-6,10-12,14-17H2,1H3/b39-18+,40-28-.

What are the key properties of 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 612.65 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).