(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide

C22H26F4N4O — CID 155718446

IUPAC(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide
SMILESC=C/C(=N\C(=C\C)c1cccc(F)c1)[C@H](C)NC(=O)C(/C=C(\N)C(F)CC)=N\C(F)F
InChIInChI=1S/C22H26F4N4O/c1-5-16(24)17(27)12-20(30-22(25)26)21(31)28-13(4)18(6-2)29-19(7-3)14-9-8-10-15(23)11-14/h6-13,16,22H,2,5,27H2,1,3-4H3,(H,28,31)/b17-12-,19-7+,29-18+,30-20-/t13-,16?/m0/s1
InChIKeyDRPSLVTXGSEAIO-MQQLYSDNSA-N
MW438.47 g/mol
LogP4.57
Rot. Bonds10

About (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide

(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide (PubChem CID 155718446) has the molecular formula C22H26F4N4O and a molecular weight of 438.47 g/mol. Its IUPAC name is (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide
PubChem CID155718446
Molecular FormulaC22H26F4N4O
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Name(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide
SMILESC=C/C(=N\C(=C\C)c1cccc(F)c1)[C@H](C)NC(=O)C(/C=C(\N)C(F)CC)=N\C(F)F
InChIInChI=1S/C22H26F4N4O/c1-5-16(24)17(27)12-20(30-22(25)26)21(31)28-13(4)18(6-2)29-19(7-3)14-9-8-10-15(23)11-14/h6-13,16,22H,2,5,27H2,1,3-4H3,(H,28,31)/b17-12-,19-7+,29-18+,30-20-/t13-,16?/m0/s1
InChIKeyDRPSLVTXGSEAIO-MQQLYSDNSA-N
XLogP4.57
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide?
The IUPAC name of (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide (CID 155718446) is (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide.
What is the SMILES notation for (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide?
The canonical SMILES for (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide is C=C/C(=N\C(=C\C)c1cccc(F)c1)[C@H](C)NC(=O)C(/C=C(\N)C(F)CC)=N\C(F)F.
What is the InChIKey of (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide?
The InChIKey is DRPSLVTXGSEAIO-MQQLYSDNSA-N. The full InChI is InChI=1S/C22H26F4N4O/c1-5-16(24)17(27)12-20(30-22(25)26)21(31)28-13(4)18(6-2)29-19(7-3)14-9-8-10-15(23)11-14/h6-13,16,22H,2,5,27H2,1,3-4H3,(H,28,31)/b17-12-,19-7+,29-18+,30-20-/t13-,16?/m0/s1.
What are the key properties of (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide?
(Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide has a molecular weight of 438.47 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-4-amino-2-(difluoromethylimino)-5-fluoro-N-[(2S)-3-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminopent-4-en-2-yl]hept-3-enamide is sourced from PubChem (CID 155718446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).