N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide

C27H36F2N4O6 — CID 143878495

About N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide (PubChem CID 143878495) has the molecular formula C27H36F2N4O6 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide
• PubChem CID: 143878495
• Molecular Formula: C27H36F2N4O6
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide
• SMILES: CCOc1ccc(F)c(OC2=CC(=O)N(C(CC3CCOCC3)C(=O)/N=C(N)/C=C\NCC(C)(C)O)C2)c1F
• InChI: InChI=1S/C27H36F2N4O6/c1-4-38-21-6-5-19(28)25(24(21)29)39-18-14-23(34)33(15-18)20(13-17-8-11-37-12-9-17)26(35)32-22(30)7-10-31-16-27(2,3)36/h5-7,10,14,17,20,31,36H,4,8-9,11-13,15-16H2,1-3H3,(H2,30,32,35)/b10-7-
• InChIKey: HTNYATFYJWHUKK-YFHOEESVSA-N
• XLogP: 2.41
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide?

The IUPAC name of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide (CID 143878495) is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide.

What is the SMILES notation for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide?

The canonical SMILES for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide is CCOc1ccc(F)c(OC2=CC(=O)N(C(CC3CCOCC3)C(=O)/N=C(N)/C=C\NCC(C)(C)O)C2)c1F.

What is the InChIKey of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide?

The InChIKey is HTNYATFYJWHUKK-YFHOEESVSA-N. The full InChI is InChI=1S/C27H36F2N4O6/c1-4-38-21-6-5-19(28)25(24(21)29)39-18-14-23(34)33(15-18)20(13-17-8-11-37-12-9-17)26(35)32-22(30)7-10-31-16-27(2,3)36/h5-7,10,14,17,20,31,36H,4,8-9,11-13,15-16H2,1-3H3,(H2,30,32,35)/b10-7-.

What are the key properties of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide?

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 550.60 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(3-ethoxy-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 143878495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).