N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane

C30H43F3N4O2 — CID 145383245

About N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane

N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane (PubChem CID 145383245) has the molecular formula C30H43F3N4O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane
• PubChem CID: 145383245
• Molecular Formula: C30H43F3N4O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.33
• IUPAC Name: N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane
• SMILES: CC.CC/C(C)=C/C=N\N(C)c1ccc(C)cc1C(=O)N(CC)[C@@H](C)COc1ncc(C(F)(F)CC)cc1F
• InChI: InChI=1S/C28H37F3N4O2.C2H6/c1-8-19(4)13-14-33-34(7)25-12-11-20(5)15-23(25)27(36)35(10-3)21(6)18-37-26-24(29)16-22(17-32-26)28(30,31)9-2;1-2/h11-17,21H,8-10,18H2,1-7H3;1-2H3/b19-13+,33-14-;/t21-;/m0./s1
• InChIKey: OQEOHLKFXOGRDF-OPJNFJKMSA-N
• XLogP: 7.77
• TPSA: 58.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane?

The IUPAC name of N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane (CID 145383245) is N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane.

What is the SMILES notation for N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane?

The canonical SMILES for N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane is CC.CC/C(C)=C/C=N\N(C)c1ccc(C)cc1C(=O)N(CC)[C@@H](C)COc1ncc(C(F)(F)CC)cc1F.

What is the InChIKey of N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane?

The InChIKey is OQEOHLKFXOGRDF-OPJNFJKMSA-N. The full InChI is InChI=1S/C28H37F3N4O2.C2H6/c1-8-19(4)13-14-33-34(7)25-12-11-20(5)15-23(25)27(36)35(10-3)21(6)18-37-26-24(29)16-22(17-32-26)28(30,31)9-2;1-2/h11-17,21H,8-10,18H2,1-7H3;1-2H3/b19-13+,33-14-;/t21-;/m0./s1.

What are the key properties of N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane?

N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane has a molecular weight of 548.69 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane is sourced from PubChem (CID 145383245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).