2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

C27H29F4N5O3 — CID 164868865

About 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164868865) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

• Compound Name: 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
• PubChem CID: 164868865
• Molecular Formula: C27H29F4N5O3
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
• SMILES: [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(O)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
• InChI: InChI=1S/C27H29F4N5O3/c1-25(38)11-35(12-25)9-16-6-19-20(21(7-16)27(29,30)31)10-36(24(19)37)18-5-3-4-17(8-18)26(13-39-14-26)22(28)23(33)34(2)15-32/h3-8,15,22,32-33,38H,9-14H2,1-2H3/b32-15+,33-23-
• InChIKey: JHNGJMVGGNSRGU-LFTWFAPRSA-N
• XLogP: 3.55
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
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-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?

The IUPAC name of 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 164868865) is 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

What is the SMILES notation for 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?

The canonical SMILES for 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(O)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].

What is the InChIKey of 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?

The InChIKey is JHNGJMVGGNSRGU-LFTWFAPRSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-25(38)11-35(12-25)9-16-6-19-20(21(7-16)27(29,30)31)10-36(24(19)37)18-5-3-4-17(8-18)26(13-39-14-26)22(28)23(33)34(2)15-32/h3-8,15,22,32-33,38H,9-14H2,1-2H3/b32-15+,33-23-.

What are the key properties of 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?

2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 547.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-2-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164868865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).