[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C18H16ClFN2O4 — CID 9001264

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)cc1F
InChIInChI=1S/C18H16ClFN2O4/c1-11(18(24)22-14-4-3-9-21-17(14)19)26-16(23)8-6-12-5-7-15(25-2)13(20)10-12/h3-11H,1-2H3,(H,22,24)/b8-6+/t11-/m0/s1
InChIKeyZKETYNAHVJAEJP-IOCXFXADSA-N
MW378.79 g/mol
LogP3.47
Rot. Bonds6

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001264) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001264
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)cc1F
InChIInChI=1S/C18H16ClFN2O4/c1-11(18(24)22-14-4-3-9-21-17(14)19)26-16(23)8-6-12-5-7-15(25-2)13(20)10-12/h3-11H,1-2H3,(H,22,24)/b8-6+/t11-/m0/s1
InChIKeyZKETYNAHVJAEJP-IOCXFXADSA-N
XLogP3.47
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741222
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636808
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46620006
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740033
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779971
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
[(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-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001264) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccnc2Cl)cc1F.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZKETYNAHVJAEJP-IOCXFXADSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-11(18(24)22-14-4-3-9-21-17(14)19)26-16(23)8-6-12-5-7-15(25-2)13(20)10-12/h3-11H,1-2H3,(H,22,24)/b8-6+/t11-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 378.79 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).