3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

C22H25N5O4 — CID 167524149

IUPAC3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc(N)no3)c2)C2(C)CN(C(=O)O)C2)cc1
InChIInChI=1S/C22H25N5O4/c1-13(2)14-4-6-16(7-5-14)22(30,21(3)11-27(12-21)20(28)29)17-8-15(9-24-10-17)18-25-19(23)26-31-18/h4-10,13,30H,11-12H2,1-3H3,(H2,23,26)(H,28,29)/t22-/m0/s1
InChIKeyPTJCGIWYXFAQID-QFIPXVFZSA-N
MW423.47 g/mol
LogP3.07
Rot. Bonds5

About 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (PubChem CID 167524149) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
PubChem CID167524149
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc(N)no3)c2)C2(C)CN(C(=O)O)C2)cc1
InChIInChI=1S/C22H25N5O4/c1-13(2)14-4-6-16(7-5-14)22(30,21(3)11-27(12-21)20(28)29)17-8-15(9-24-10-17)18-25-19(23)26-31-18/h4-10,13,30H,11-12H2,1-3H3,(H2,23,26)(H,28,29)/t22-/m0/s1
InChIKeyPTJCGIWYXFAQID-QFIPXVFZSA-N
XLogP3.07
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 168861448
3-[(R)-hydroxy-[5-(1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 168861462
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026196
3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524172
1-[4-[5-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 175383032
1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 157026330
3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524112
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157025874
1-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 175382594
1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 157025871
1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone
CID 157026055
1-[4-[3-[5-[hydroxy-(3-methyl-1-propan-2-ylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 175382927

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (CID 167524149) is 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is CC(C)c1ccc([C@](O)(c2cncc(-c3nc(N)no3)c2)C2(C)CN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The InChIKey is PTJCGIWYXFAQID-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-13(2)14-4-6-16(7-5-14)22(30,21(3)11-27(12-21)20(28)29)17-8-15(9-24-10-17)18-25-19(23)26-31-18/h4-10,13,30H,11-12H2,1-3H3,(H2,23,26)(H,28,29)/t22-/m0/s1.
What are the key properties of 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[5-(3-amino-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 167524149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).