3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole

C12H12ClFN4O — CID 164638529

IUPAC3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2c2ncc(Cl)cc2F)no1
InChIInChI=1S/C12H12ClFN4O/c1-7-16-11(17-19-7)10-3-2-4-18(10)12-9(14)5-8(13)6-15-12/h5-6,10H,2-4H2,1H3/t10-/m0/s1
InChIKeyHDLNXCYWVQSKDF-JTQLQIEISA-N
MW282.71 g/mol
LogP2.91
Rot. Bonds2

About 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole

3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 164638529) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID164638529
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@@H]2CCCN2c2ncc(Cl)cc2F)no1
InChIInChI=1S/C12H12ClFN4O/c1-7-16-11(17-19-7)10-3-2-4-18(10)12-9(14)5-8(13)6-15-12/h5-6,10H,2-4H2,1H3/t10-/m0/s1
InChIKeyHDLNXCYWVQSKDF-JTQLQIEISA-N
XLogP2.91
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole (CID 164638529) is 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole is Cc1nc([C@@H]2CCCN2c2ncc(Cl)cc2F)no1.
What is the InChIKey of 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is HDLNXCYWVQSKDF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-7-16-11(17-19-7)10-3-2-4-18(10)12-9(14)5-8(13)6-15-12/h5-6,10H,2-4H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole?
3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 282.71 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 164638529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).