5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

C17H15BrN4O2 — CID 162671368

IUPAC5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H15BrN4O2/c18-14-9-13(10-20-11-14)16(23)22-15(17(24)21-7-6-19)8-12-4-2-1-3-5-12/h1-5,9-11,15H,7-8H2,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyRJRIHEGJRAJLIX-HNNXBMFYSA-N
MW387.24 g/mol
LogP1.82
Rot. Bonds6

About 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 162671368) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
PubChem CID162671368
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H15BrN4O2/c18-14-9-13(10-20-11-14)16(23)22-15(17(24)21-7-6-19)8-12-4-2-1-3-5-12/h1-5,9-11,15H,7-8H2,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyRJRIHEGJRAJLIX-HNNXBMFYSA-N
XLogP1.82
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{3-[(1S)-1-[(5-bromopyridin-3-yl)amino]ethyl]phenyl}-5-methylpyridine-3-carboxamide
CID 25218463
N-(1-methyl-3-phenylpropyl)nicotinamide
CID 3246803
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]boronic Acid
CID 10271280
N-(3-{[(4-bromophenyl)carbonyl]amino}propyl)pyrazine-2-carboxamide
CID 6498586
2-bromo-N-(pyridin-3-ylmethyl)benzamide
CID 795627
4-bromo-N-(pyridin-4-ylmethyl)benzamide
CID 791337
N-benzyl-5-bromonicotinamide
CID 835760
N-(1-benzylpiperidin-4-yl)-5-bromopyridine-3-carboxamide
CID 2594859
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)nicotinamide
CID 4879565
5-Bromo-N-{(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-nicotinamide
CID 9895920
(2S)-N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 44448761
N-[2-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]anilino]-2-oxo-ethyl]pyridine-3-carboxamide
CID 44448791

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (CID 162671368) is 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is RJRIHEGJRAJLIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c18-14-9-13(10-20-11-14)16(23)22-15(17(24)21-7-6-19)8-12-4-2-1-3-5-12/h1-5,9-11,15H,7-8H2,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 387.24 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162671368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).