1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol

C17H25F5N4O3 — CID 178126630

About 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol

1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol (PubChem CID 178126630) has the molecular formula C17H25F5N4O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol
• PubChem CID: 178126630
• Molecular Formula: C17H25F5N4O3
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.18
• IUPAC Name: 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol
• SMILES: C=C(CCc1ncnc(NCC(=O)N2CCC2)c1F)C(F)F.CC(O)(F)F.CO
• InChI: InChI=1S/C14H17F3N4O.C2H4F2O.CH4O/c1-9(13(16)17)3-4-10-12(15)14(20-8-19-10)18-7-11(22)21-5-2-6-21;1-2(3,4)5;1-2/h8,13H,1-7H2,(H,18,19,20);5H,1H3;2H,1H3
• InChIKey: GPKNPEPCRZHYTK-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol?

The IUPAC name of 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol (CID 178126630) is 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol.

What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol?

The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol is C=C(CCc1ncnc(NCC(=O)N2CCC2)c1F)C(F)F.CC(O)(F)F.CO.

What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol?

The InChIKey is GPKNPEPCRZHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O.C2H4F2O.CH4O/c1-9(13(16)17)3-4-10-12(15)14(20-8-19-10)18-7-11(22)21-5-2-6-21;1-2(3,4)5;1-2/h8,13H,1-7H2,(H,18,19,20);5H,1H3;2H,1H3.

What are the key properties of 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol?

1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol has a molecular weight of 428.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol is sourced from PubChem (CID 178126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).