N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide

C22H25F3N4O2 — CID 130389996

About N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide

N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide (PubChem CID 130389996) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide
• PubChem CID: 130389996
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide
• SMILES: Cc1cc(C(C)N2CC(C(=O)C3CC3)=C(/C=C\N=C\N)C2=O)cnc1CCC(F)(F)F
• InChI: InChI=1S/C22H25F3N4O2/c1-13-9-16(10-28-19(13)5-7-22(23,24)25)14(2)29-11-18(20(30)15-3-4-15)17(21(29)31)6-8-27-12-26/h6,8-10,12,14-15H,3-5,7,11H2,1-2H3,(H2,26,27)/b8-6-
• InChIKey: PBUXZPFXGMOVMP-VURMDHGXSA-N
• XLogP: 3.56
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide?

The IUPAC name of N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide (CID 130389996) is N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide.

What is the SMILES notation for N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide?

The canonical SMILES for N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide is Cc1cc(C(C)N2CC(C(=O)C3CC3)=C(/C=C\N=C\N)C2=O)cnc1CCC(F)(F)F.

What is the InChIKey of N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide?

The InChIKey is PBUXZPFXGMOVMP-VURMDHGXSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13-9-16(10-28-19(13)5-7-22(23,24)25)14(2)29-11-18(20(30)15-3-4-15)17(21(29)31)6-8-27-12-26/h6,8-10,12,14-15H,3-5,7,11H2,1-2H3,(H2,26,27)/b8-6-.

What are the key properties of N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide?

N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide has a molecular weight of 434.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-2-[3-(cyclopropanecarbonyl)-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-4-yl]ethenyl]methanimidamide is sourced from PubChem (CID 130389996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).