[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate

C19H16BrN3O3 — CID 24769522

IUPAC[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c1-13(24)26-12-17(14-6-3-2-4-7-14)23-19(25)15(11-21)10-16-8-5-9-18(20)22-16/h2-10,17H,12H2,1H3,(H,23,25)/b15-10+/t17-/m0/s1
InChIKeyQKHKQHPLMAIRAV-OBHPCNEJSA-N
MW414.26 g/mol
LogP3.17
Rot. Bonds6

About [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate

[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate (PubChem CID 24769522) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate
PubChem CID24769522
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c1-13(24)26-12-17(14-6-3-2-4-7-14)23-19(25)15(11-21)10-16-8-5-9-18(20)22-16/h2-10,17H,12H2,1H3,(H,23,25)/b15-10+/t17-/m0/s1
InChIKeyQKHKQHPLMAIRAV-OBHPCNEJSA-N
XLogP3.17
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate (CID 24769522) is [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate is CC(=O)OC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.
What is the InChIKey of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate?
The InChIKey is QKHKQHPLMAIRAV-OBHPCNEJSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-13(24)26-12-17(14-6-3-2-4-7-14)23-19(25)15(11-21)10-16-8-5-9-18(20)22-16/h2-10,17H,12H2,1H3,(H,23,25)/b15-10+/t17-/m0/s1.
What are the key properties of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate?
[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate has a molecular weight of 414.26 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 24769522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).