N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C26H36F2N4O5 — CID 143878694

About N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 143878694) has the molecular formula C26H36F2N4O5 and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
• PubChem CID: 143878694
• Molecular Formula: C26H36F2N4O5
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
• SMILES: CC(C)CC(C(=O)/N=C(N)/C=C\NCC(C)(C)O)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O
• InChI: InChI=1S/C26H36F2N4O5/c1-15(2)11-19(25(34)31-21(29)9-10-30-14-26(5,6)35)32-13-17(12-22(32)33)37-24-18(27)7-8-20(23(24)28)36-16(3)4/h7-10,12,15-16,19,30,35H,11,13-14H2,1-6H3,(H2,29,31,34)/b10-9-
• InChIKey: XIOIUEHXJSUETF-KTKRTIGZSA-N
• XLogP: 3.03
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	3.03
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 N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The IUPAC name of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 143878694) is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The canonical SMILES for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is CC(C)CC(C(=O)/N=C(N)/C=C\NCC(C)(C)O)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O.

What is the InChIKey of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

The InChIKey is XIOIUEHXJSUETF-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H36F2N4O5/c1-15(2)11-19(25(34)31-21(29)9-10-30-14-26(5,6)35)32-13-17(12-22(32)33)37-24-18(27)7-8-20(23(24)28)36-16(3)4/h7-10,12,15-16,19,30,35H,11,13-14H2,1-6H3,(H2,29,31,34)/b10-9-.

What are the key properties of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 522.59 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 143878694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).