[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

C17H14BrClN2O3 — CID 8955650

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H14BrClN2O3/c1-11(17(23)21-14-7-4-10-20-16(14)19)24-15(22)9-8-12-5-2-3-6-13(12)18/h2-11H,1H3,(H,21,23)/b9-8+/t11-/m1/s1
InChIKeyIWKVZGPVBFHOEG-ANYFNZRUSA-N
MW409.67 g/mol
LogP4.08
Rot. Bonds5

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8955650) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8955650
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H14BrClN2O3/c1-11(17(23)21-14-7-4-10-20-16(14)19)24-15(22)9-8-12-5-2-3-6-13(12)18/h2-11H,1H3,(H,21,23)/b9-8+/t11-/m1/s1
InChIKeyIWKVZGPVBFHOEG-ANYFNZRUSA-N
XLogP4.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636808
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740033
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385177
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881849
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741222
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8942782
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 55420320
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607812
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16567213

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 8955650) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is IWKVZGPVBFHOEG-ANYFNZRUSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-11(17(23)21-14-7-4-10-20-16(14)19)24-15(22)9-8-12-5-2-3-6-13(12)18/h2-11H,1H3,(H,21,23)/b9-8+/t11-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 409.67 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8955650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).