3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

C26H27N5O4 — CID 51136965

IUPAC3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(CN2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O4/c1-32-22-13-17(14-23(33-2)24(22)34-3)16-31-12-4-5-21(31)26-29-25(30-35-26)19-6-7-20(28-15-19)18-8-10-27-11-9-18/h6-11,13-15,21H,4-5,12,16H2,1-3H3/t21-/m0/s1
InChIKeySKUWGQPFEAIHQJ-NRFANRHFSA-N
MW473.53 g/mol
LogP4.56
Rot. Bonds8

About 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 51136965) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID51136965
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(CN2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O4/c1-32-22-13-17(14-23(33-2)24(22)34-3)16-31-12-4-5-21(31)26-29-25(30-35-26)19-6-7-20(28-15-19)18-8-10-27-11-9-18/h6-11,13-15,21H,4-5,12,16H2,1-3H3/t21-/m0/s1
InChIKeySKUWGQPFEAIHQJ-NRFANRHFSA-N
XLogP4.56
TPSA95.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614858
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
5-[(2S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 77086922
3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131050
2-methoxy-N-[5-[5-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl]acetamide
CID 75131310
5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 51136911
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859
5-[5-[1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylpyridin-2-amine
CID 75131501
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162933789
5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 75131386
3-(5-fluoro-2-pyridinyl)-5-[1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614930

Frequently Asked Questions

What is the IUPAC name of 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 51136965) is 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is COc1cc(CN2CCC[C@H]2c2nc(-c3ccc(-c4ccncc4)nc3)no2)cc(OC)c1OC.
What is the InChIKey of 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is SKUWGQPFEAIHQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-32-22-13-17(14-23(33-2)24(22)34-3)16-31-12-4-5-21(31)26-29-25(30-35-26)19-6-7-20(28-15-19)18-8-10-27-11-9-18/h6-11,13-15,21H,4-5,12,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 473.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 51136965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).