N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

C27H24N6O3 — CID 51136873

IUPACN-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)cn2)cc1
InChIInChI=1S/C27H24N6O3/c1-35-22-10-7-20(8-11-22)26(34)30-24-12-9-21(16-29-24)25-31-27(36-32-25)23-6-3-13-33(23)17-19-5-2-4-18(14-19)15-28/h2,4-5,7-12,14,16,23H,3,6,13,17H2,1H3,(H,29,30,34)/t23-/m0/s1
InChIKeyQVGSGWSBDIOLFP-QHCPKHFHSA-N
MW480.53 g/mol
LogP4.60
Rot. Bonds7

About N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide

N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (PubChem CID 51136873) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
PubChem CID51136873
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)cn2)cc1
InChIInChI=1S/C27H24N6O3/c1-35-22-10-7-20(8-11-22)26(34)30-24-12-9-21(16-29-24)25-31-27(36-32-25)23-6-3-13-33(23)17-19-5-2-4-18(14-19)15-28/h2,4-5,7-12,14,16,23H,3,6,13,17H2,1H3,(H,29,30,34)/t23-/m0/s1
InChIKeyQVGSGWSBDIOLFP-QHCPKHFHSA-N
XLogP4.60
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614871
4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136892
N-[5-[5-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 75614879
N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136874
4-methoxy-N-[5-[5-[1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 75614901
4-methoxy-N-[5-[5-[(2S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136897
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862
(2R)-N-(3-cyanophenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057843
N-(5-cyano-2-pyridinyl)-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 50970346
2-methoxy-N-[5-[5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 75131329
4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 91916591
N-[5-[5-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162799175

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The IUPAC name of N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide (CID 51136873) is N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)cn2)cc1.
What is the InChIKey of N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
The InChIKey is QVGSGWSBDIOLFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-35-22-10-7-20(8-11-22)26(34)30-24-12-9-21(16-29-24)25-31-27(36-32-25)23-6-3-13-33(23)17-19-5-2-4-18(14-19)15-28/h2,4-5,7-12,14,16,23H,3,6,13,17H2,1H3,(H,29,30,34)/t23-/m0/s1.
What are the key properties of N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide?
N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide has a molecular weight of 480.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(2S)-1-[(3-cyanophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 51136873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).