N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide

C22H22FN5O2 — CID 59932620

IUPACN-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
SMILESCC(NC(=O)NCc1ccc(C(=O)Nc2cc(F)ccc2N)cc1)c1cccnc1
InChIInChI=1S/C22H22FN5O2/c1-14(17-3-2-10-25-13-17)27-22(30)26-12-15-4-6-16(7-5-15)21(29)28-20-11-18(23)8-9-19(20)24/h2-11,13-14H,12,24H2,1H3,(H,28,29)(H2,26,27,30)
InChIKeyWJMPYMULABZCSH-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.62
Rot. Bonds6

About N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide

N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide (PubChem CID 59932620) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
PubChem CID59932620
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide
SMILESCC(NC(=O)NCc1ccc(C(=O)Nc2cc(F)ccc2N)cc1)c1cccnc1
InChIInChI=1S/C22H22FN5O2/c1-14(17-3-2-10-25-13-17)27-22(30)26-12-15-4-6-16(7-5-15)21(29)28-20-11-18(23)8-9-19(20)24/h2-11,13-14H,12,24H2,1H3,(H,28,29)(H2,26,27,30)
InChIKeyWJMPYMULABZCSH-UHFFFAOYSA-N
XLogP3.62
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
4-amino-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 81404468
N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
CID 69060444
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
4-fluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 18162974
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 71478084
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
N-(2-amino-5-fluorophenyl)-4-(4-pyridin-3-ylbutanoylamino)benzamide
CID 139325488
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
4-amino-N-ethyl-3-(1-pyridin-3-ylethylamino)benzamide
CID 63360788

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide (CID 59932620) is N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide is CC(NC(=O)NCc1ccc(C(=O)Nc2cc(F)ccc2N)cc1)c1cccnc1.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide?
The InChIKey is WJMPYMULABZCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14(17-3-2-10-25-13-17)27-22(30)26-12-15-4-6-16(7-5-15)21(29)28-20-11-18(23)8-9-19(20)24/h2-11,13-14H,12,24H2,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide?
N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide has a molecular weight of 407.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-4-[(1-pyridin-3-ylethylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 59932620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).