4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid

C23H20N6O3 — CID 51136906

IUPAC4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-c4cncnc4)nc3)no2)cc1
InChIInChI=1S/C23H20N6O3/c30-23(31)16-5-3-15(4-6-16)13-29-9-1-2-20(29)22-27-21(28-32-22)17-7-8-19(26-12-17)18-10-24-14-25-11-18/h3-8,10-12,14,20H,1-2,9,13H2,(H,30,31)/t20-/m0/s1
InChIKeyCNJAUVGJRJFNFK-FQEVSTJZSA-N
MW428.45 g/mol
LogP3.62
Rot. Bonds6

About 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid

4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 51136906) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID51136906
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-c4cncnc4)nc3)no2)cc1
InChIInChI=1S/C23H20N6O3/c30-23(31)16-5-3-15(4-6-16)13-29-9-1-2-20(29)22-27-21(28-32-22)17-7-8-19(26-12-17)18-10-24-14-25-11-18/h3-8,10-12,14,20H,1-2,9,13H2,(H,30,31)/t20-/m0/s1
InChIKeyCNJAUVGJRJFNFK-FQEVSTJZSA-N
XLogP3.62
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid (CID 51136906) is 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-c4cncnc4)nc3)no2)cc1.
What is the InChIKey of 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is CNJAUVGJRJFNFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N6O3/c30-23(31)16-5-3-15(4-6-16)13-29-9-1-2-20(29)22-27-21(28-32-22)17-7-8-19(26-12-17)18-10-24-14-25-11-18/h3-8,10-12,14,20H,1-2,9,13H2,(H,30,31)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51136906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).