N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

C28H31F4N5O2 — CID 164869279

About N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 164869279) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

• Compound Name: N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
• PubChem CID: 164869279
• Molecular Formula: C28H31F4N5O2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
• SMILES: C=N/N=C\N(C)CC(F)C1(c2cccc(N3Cc4c(cc(CNC5(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H31F4N5O2/c1-26(7-8-26)34-12-18-9-21-22(23(10-18)28(30,31)32)13-37(25(21)38)20-6-4-5-19(11-20)27(15-39-16-27)24(29)14-36(3)17-35-33-2/h4-6,9-11,17,24,34H,2,7-8,12-16H2,1,3H3/b35-17-
• InChIKey: MMWAPMWEGPCGNW-QMRORBIVSA-N
• XLogP: 4.69
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The IUPAC name of N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 164869279) is N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

What is the SMILES notation for N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The canonical SMILES for N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=N/N=C\N(C)CC(F)C1(c2cccc(N3Cc4c(cc(CNC5(C)CC5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The InChIKey is MMWAPMWEGPCGNW-QMRORBIVSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-26(7-8-26)34-12-18-9-21-22(23(10-18)28(30,31)32)13-37(25(21)38)20-6-4-5-19(11-20)27(15-39-16-27)24(29)14-36(3)17-35-33-2/h4-6,9-11,17,24,34H,2,7-8,12-16H2,1,3H3/b35-17-.

What are the key properties of N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 545.58 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 164869279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).