(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen

C25H36F2N4O — CID 155718447

IUPAC(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(C)/C(C=C)=N/C(=C/C)c1cccc(C)n1)C(C)(F)F.[H][H]
InChIInChI=1S/C23H28F2N4O.C2H6.H2/c1-7-11-17(14-21(26)23(6,24)25)22(30)28-16(5)18(8-2)29-19(9-3)20-13-10-12-15(4)27-20;1-2;/h7-14,16,26H,2H2,1,3-6H3,(H,28,30);1-2H3;1H/b11-7+,17-14+,19-9+,26-21-,29-18+;;
InChIKeyADBDSTJDXAGXQO-FPXRWRPJSA-N
MW446.59 g/mol
LogP6.33
Rot. Bonds9

About (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen

(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen (PubChem CID 155718447) has the molecular formula C25H36F2N4O and a molecular weight of 446.59 g/mol. Its IUPAC name is (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen
PubChem CID155718447
Molecular FormulaC25H36F2N4O
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(C)/C(C=C)=N/C(=C/C)c1cccc(C)n1)C(C)(F)F.[H][H]
InChIInChI=1S/C23H28F2N4O.C2H6.H2/c1-7-11-17(14-21(26)23(6,24)25)22(30)28-16(5)18(8-2)29-19(9-3)20-13-10-12-15(4)27-20;1-2;/h7-14,16,26H,2H2,1,3-6H3,(H,28,30);1-2H3;1H/b11-7+,17-14+,19-9+,26-21-,29-18+;;
InChIKeyADBDSTJDXAGXQO-FPXRWRPJSA-N
XLogP6.33
TPSA78.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen?
The IUPAC name of (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen (CID 155718447) is (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen is CC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(C)/C(C=C)=N/C(=C/C)c1cccc(C)n1)C(C)(F)F.[H][H].
What is the InChIKey of (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen?
The InChIKey is ADBDSTJDXAGXQO-FPXRWRPJSA-N. The full InChI is InChI=1S/C23H28F2N4O.C2H6.H2/c1-7-11-17(14-21(26)23(6,24)25)22(30)28-16(5)18(8-2)29-19(9-3)20-13-10-12-15(4)27-20;1-2;/h7-14,16,26H,2H2,1,3-6H3,(H,28,30);1-2H3;1H/b11-7+,17-14+,19-9+,26-21-,29-18+;;.
What are the key properties of (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen?
(E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen has a molecular weight of 446.59 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-4-imino-N-[3-[(E)-1-(6-methyl-2-pyridinyl)prop-1-enyl]iminopent-4-en-2-yl]-2-[(E)-prop-1-enyl]hex-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 155718447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).