N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide

C22H19FN4O2 — CID 53394037

IUPACN-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
SMILESNc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
InChIKeyWXHHICFWKXDFOW-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.38
Rot. Bonds6

About N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide

N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide (PubChem CID 53394037) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
PubChem CID53394037
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
SMILESNc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
InChIKeyWXHHICFWKXDFOW-UHFFFAOYSA-N
XLogP3.38
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide (CID 53394037) is N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide is Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The InChIKey is WXHHICFWKXDFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29).
What are the key properties of N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide has a molecular weight of 390.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 53394037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).