(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane

C23H42F2N4O2 — CID 170629002

IUPAC(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane
SMILESCC.CC/C=C/C=C(\C=C(/C)CN)C(=O)NC(C)C(=O)N1CC(F)(F)CC1C.CCN
InChIInChI=1S/C19H29F2N3O2.C2H7N.C2H6/c1-5-6-7-8-16(9-13(2)11-22)17(25)23-15(4)18(26)24-12-19(20,21)10-14(24)3;1-2-3;1-2/h6-9,14-15H,5,10-12,22H2,1-4H3,(H,23,25);2-3H2,1H3;1-2H3/b7-6+,13-9+,16-8+;;
InChIKeyJYCBAYIGSXRUSV-XUYBDFBKSA-N
MW444.61 g/mol
LogP3.54
Rot. Bonds7

About (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane

(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane (PubChem CID 170629002) has the molecular formula C23H42F2N4O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane.

Molecular Properties

Compound Name(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane
PubChem CID170629002
Molecular FormulaC23H42F2N4O2
Molecular Weight444.61 g/mol
Exact Mass444.33
IUPAC Name(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane
SMILESCC.CC/C=C/C=C(\C=C(/C)CN)C(=O)NC(C)C(=O)N1CC(F)(F)CC1C.CCN
InChIInChI=1S/C19H29F2N3O2.C2H7N.C2H6/c1-5-6-7-8-16(9-13(2)11-22)17(25)23-15(4)18(26)24-12-19(20,21)10-14(24)3;1-2-3;1-2/h6-9,14-15H,5,10-12,22H2,1-4H3,(H,23,25);2-3H2,1H3;1-2H3/b7-6+,13-9+,16-8+;;
InChIKeyJYCBAYIGSXRUSV-XUYBDFBKSA-N
XLogP3.54
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2623831
(2S,4R)-4-amino-N-methyl-1-{[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}pyrrolidine-2-carboxamide
CID 56701389
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2S)-pentan-2-yl]acetamide
CID 94177643
2-oxo-N-[[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]-1H-pyridine-4-carboxamide
CID 164636667
N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium
CID 59696810
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 138683674
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 138683677
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138683791
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138683904
N-[(2E,4E,5Z,7Z)-5,8-diamino-9,9,9-trifluoro-2-methyl-4-prop-2-enylidenenona-2,5,7-trienyl]pyrrolidine-2-carboxamide
CID 139506440
(Z,2E)-N-[2-[butyl(ethyl)amino]ethyl]-6,6,6-trifluoro-2-propylidenehex-3-enamide;ethane
CID 144411660
N-[2-[[(3R)-1-[1-[4-(cyclohexa-1,3-diene-1-carbonyl)piperazin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 158659261

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane?
The IUPAC name of (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane (CID 170629002) is (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane.
What is the SMILES notation for (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane?
The canonical SMILES for (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane is CC.CC/C=C/C=C(\C=C(/C)CN)C(=O)NC(C)C(=O)N1CC(F)(F)CC1C.CCN.
What is the InChIKey of (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane?
The InChIKey is JYCBAYIGSXRUSV-XUYBDFBKSA-N. The full InChI is InChI=1S/C19H29F2N3O2.C2H7N.C2H6/c1-5-6-7-8-16(9-13(2)11-22)17(25)23-15(4)18(26)24-12-19(20,21)10-14(24)3;1-2-3;1-2/h6-9,14-15H,5,10-12,22H2,1-4H3,(H,23,25);2-3H2,1H3;1-2H3/b7-6+,13-9+,16-8+;;.
What are the key properties of (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane?
(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane has a molecular weight of 444.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane is sourced from PubChem (CID 170629002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).