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

C22H19FN4O2 — CID 69060444

IUPACN-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
SMILESC=C(C(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1cccnc1
InChIInChI=1S/C22H19FN4O2/c1-14(17-3-2-10-25-13-17)21(28)26-12-15-4-6-16(7-5-15)22(29)27-20-9-8-18(23)11-19(20)24/h2-11,13H,1,12,24H2,(H,26,28)(H,27,29)
InChIKeyZRCZTRLCLKRERQ-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.38
Rot. Bonds6

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

N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide (PubChem CID 69060444) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
PubChem CID69060444
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
SMILESC=C(C(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1cccnc1
InChIInChI=1S/C22H19FN4O2/c1-14(17-3-2-10-25-13-17)21(28)26-12-15-4-6-16(7-5-15)22(29)27-20-9-8-18(23)11-19(20)24/h2-11,13H,1,12,24H2,(H,26,28)(H,27,29)
InChIKeyZRCZTRLCLKRERQ-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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Related Compounds

N-(2-amino-5-fluorophenyl)-4-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]benzamide
CID 68846360
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
CID 59932620
N-(2-amino-4-fluorophenyl)pyridine-4-carboxamide
CID 16772506
5-N-(2,4-difluorophenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106077
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
N-[2-[(2-aminoacetyl)amino]-4-fluorophenyl]pyridine-3-carboxamide
CID 39184022
N-(2-amino-4,6-difluorophenyl)pyridine-3-carboxamide
CID 81315271
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44594108
5-N-(2,4-difluorophenyl)-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106175
4-(acetamidomethyl)-N-(2,4-difluorophenyl)benzamide
CID 18195856
N-[4-[[(4-chlorobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108925476

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide (CID 69060444) is N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide is C=C(C(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1cccnc1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
The InChIKey is ZRCZTRLCLKRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-14(17-3-2-10-25-13-17)21(28)26-12-15-4-6-16(7-5-15)22(29)27-20-9-8-18(23)11-19(20)24/h2-11,13H,1,12,24H2,(H,26,28)(H,27,29).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[(2-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-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 69060444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).