2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile

C16H16BrN3 — CID 86696509

IUPAC2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N
InChIInChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJAOVZLAKNMBCAG-LBPRGKRZSA-N
MW330.23 g/mol
LogP4.15
Rot. Bonds5

About 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile

2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 86696509) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
PubChem CID86696509
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N
InChIInChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJAOVZLAKNMBCAG-LBPRGKRZSA-N
XLogP4.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile (CID 86696509) is 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile is C[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N.
What is the InChIKey of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JAOVZLAKNMBCAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 330.23 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 86696509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).