2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C31H37F5N6O — CID 164868908

About 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164868908) has the molecular formula C31H37F5N6O and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 164868908
• Molecular Formula: C31H37F5N6O
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCNC(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
• InChI: InChI=1S/C31H37F5N6O/c1-19(2)26-15-41(8-7-39-26)13-20-9-23-24(25(10-20)31(34,35)36)14-42(28(23)43)22-6-4-5-21(11-22)29(16-30(32,33)17-29)12-27(38)40(3)18-37/h4-6,9-11,18-19,26,37-39H,7-8,12-17H2,1-3H3/b37-18+,38-27-
• InChIKey: UUHLGPDXMJRFMW-UHXJUSHKSA-N
• XLogP: 5.87
• TPSA: 86.52 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	604.67
LogP ≤ 5	5.87
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-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 164868908) is 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

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

The canonical SMILES for 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCNC(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H].

What is the InChIKey of 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is UUHLGPDXMJRFMW-UHXJUSHKSA-N. The full InChI is InChI=1S/C31H37F5N6O/c1-19(2)26-15-41(8-7-39-26)13-20-9-23-24(25(10-20)31(34,35)36)14-42(28(23)43)22-6-4-5-21(11-22)29(16-30(32,33)17-29)12-27(38)40(3)18-37/h4-6,9-11,18-19,26,37-39H,7-8,12-17H2,1-3H3/b37-18+,38-27-.

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

2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 604.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-[3-[3-oxo-5-[(3-propan-2-ylpiperazin-1-yl)methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164868908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).