2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide

C22H17F2N3O3 — CID 56570754

IUPAC2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1cc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c(F)cc1F
InChIInChI=1S/C22H17F2N3O3/c23-18-11-19(24)20(10-17(18)22(25)29)27-21(28)8-5-14-3-6-16(7-4-14)30-13-15-2-1-9-26-12-15/h1-12H,13H2,(H2,25,29)(H,27,28)/b8-5+
InChIKeyPGYDSZMLLPGLAY-VMPITWQZSA-N
MW409.39 g/mol
LogP3.69
Rot. Bonds7

About 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide

2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide (PubChem CID 56570754) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
PubChem CID56570754
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1cc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c(F)cc1F
InChIInChI=1S/C22H17F2N3O3/c23-18-11-19(24)20(10-17(18)22(25)29)27-21(28)8-5-14-3-6-16(7-4-14)30-13-15-2-1-9-26-12-15/h1-12H,13H2,(H2,25,29)(H,27,28)/b8-5+
InChIKeyPGYDSZMLLPGLAY-VMPITWQZSA-N
XLogP3.69
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 76860561
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 166282599
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
(E)-N-(2-amino-4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867674
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
N-(2-fluoro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676400
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide (CID 56570754) is 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide is NC(=O)c1cc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide?
The InChIKey is PGYDSZMLLPGLAY-VMPITWQZSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c23-18-11-19(24)20(10-17(18)22(25)29)27-21(28)8-5-14-3-6-16(7-4-14)30-13-15-2-1-9-26-12-15/h1-12H,13H2,(H2,25,29)(H,27,28)/b8-5+.
What are the key properties of 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide?
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide has a molecular weight of 409.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 56570754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).