(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide

C23H24F4N4O — CID 130329500

IUPAC(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide
SMILES[H]/N=C/C(=C\C)C1=C(/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2F)CN(C)C=C1F
InChIInChI=1S/C23H24F4N4O/c1-3-16(9-28)22-17(11-30(2)12-19(22)25)5-7-21(32)29-20-6-4-15(8-18(20)24)10-31-13-23(26,27)14-31/h3-9,12,28H,10-11,13-14H2,1-2H3,(H,29,32)/b7-5+,16-3+,28-9+
InChIKeyUSPIHFMZFHEAKK-SHKWYLTRSA-N
MW448.46 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide

(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide (PubChem CID 130329500) has the molecular formula C23H24F4N4O and a molecular weight of 448.46 g/mol. Its IUPAC name is (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide
PubChem CID130329500
Molecular FormulaC23H24F4N4O
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC Name(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide
SMILES[H]/N=C/C(=C\C)C1=C(/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2F)CN(C)C=C1F
InChIInChI=1S/C23H24F4N4O/c1-3-16(9-28)22-17(11-30(2)12-19(22)25)5-7-21(32)29-20-6-4-15(8-18(20)24)10-31-13-23(26,27)14-31/h3-9,12,28H,10-11,13-14H2,1-2H3,(H,29,32)/b7-5+,16-3+,28-9+
InChIKeyUSPIHFMZFHEAKK-SHKWYLTRSA-N
XLogP4.42
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.42
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'}

Analyze (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide with MolForge

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Related Compounds

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2(1H)-Pyridinone, 1-[[4-[[3-(4-methyl-1-piperazinyl)propyl]amino]phenyl]methyl]-5-(trifluoromethyl)-
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(E)-3-Hydroxy-2-methanimidoyl-N-[4-(trifluoromethyl)phenyl]but-2-enamide
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4-[2-Fluoro-4-(perfluorobutyl)anilino]-1-methyl-6-oxopyridine-3-carboxamide
CID 11260128
1-[[4-(3-Piperidin-1-ylpropylamino)phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 49821963
1-[[4-[2-(4-Methylpiperazin-1-yl)ethylamino]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 49822048
N-[4-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]phenyl]acetamide
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CID 136200564
1-[[4-(2-Piperazin-1-ylethylamino)phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
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3-methyl-N-[4-(trifluoromethyl)phenyl]-2H-pyrrole-4-carboxamide
CID 71015942

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide (CID 130329500) is (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide is [H]/N=C/C(=C\C)C1=C(/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2F)CN(C)C=C1F.
What is the InChIKey of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide?
The InChIKey is USPIHFMZFHEAKK-SHKWYLTRSA-N. The full InChI is InChI=1S/C23H24F4N4O/c1-3-16(9-28)22-17(11-30(2)12-19(22)25)5-7-21(32)29-20-6-4-15(8-18(20)24)10-31-13-23(26,27)14-31/h3-9,12,28H,10-11,13-14H2,1-2H3,(H,29,32)/b7-5+,16-3+,28-9+.
What are the key properties of (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide?
(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide has a molecular weight of 448.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 130329500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).