[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate

C20H19ClN2O3 — CID 147280943

IUPAC[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(CC(=O)C[C@H](C)c2ccccc2)cc(Cl)c1C#N
InChIInChI=1S/C20H19ClN2O3/c1-13(15-6-4-3-5-7-15)8-17(25)9-16-10-19(21)18(11-22)20(23-16)12-26-14(2)24/h3-7,10,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyCSHDFHMMJFVTHR-ZDUSSCGKSA-N
MW370.84 g/mol
LogP3.98
Rot. Bonds7

About [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate

[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate (PubChem CID 147280943) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate
PubChem CID147280943
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1nc(CC(=O)C[C@H](C)c2ccccc2)cc(Cl)c1C#N
InChIInChI=1S/C20H19ClN2O3/c1-13(15-6-4-3-5-7-15)8-17(25)9-16-10-19(21)18(11-22)20(23-16)12-26-14(2)24/h3-7,10,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyCSHDFHMMJFVTHR-ZDUSSCGKSA-N
XLogP3.98
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
CID 161329376
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
[(2S)-2-phenylpropyl] acetate
CID 10261650
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
2-[4-chloro-5-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130071417
(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 153269818
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
[(3R)-3-phenylbutyl] acetate
CID 12598598
2-amino-4-(3-hydroxyphenyl)-6-(2-phenylpropyl)pyridine-3,5-dicarbonitrile
CID 157318156
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 58152409

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate?
The IUPAC name of [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate (CID 147280943) is [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate is CC(=O)OCc1nc(CC(=O)C[C@H](C)c2ccccc2)cc(Cl)c1C#N.
What is the InChIKey of [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate?
The InChIKey is CSHDFHMMJFVTHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13(15-6-4-3-5-7-15)8-17(25)9-16-10-19(21)18(11-22)20(23-16)12-26-14(2)24/h3-7,10,13H,8-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate?
[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate has a molecular weight of 370.84 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 147280943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).