[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C19H16F2N4O2S — CID 95057633

IUPAC[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C19H16F2N4O2S/c1-28-18-13(4-2-8-22-18)19(26)25-9-3-5-15(25)17-23-16(24-27-17)12-7-6-11(20)10-14(12)21/h2,4,6-8,10,15H,3,5,9H2,1H3/t15-/m0/s1
InChIKeyDXWNHGDHCNMLPO-HNNXBMFYSA-N
MW402.43 g/mol
LogP4.11
Rot. Bonds4

About [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 95057633) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID95057633
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C19H16F2N4O2S/c1-28-18-13(4-2-8-22-18)19(26)25-9-3-5-15(25)17-23-16(24-27-17)12-7-6-11(20)10-14(12)21/h2,4,6-8,10,15H,3,5,9H2,1H3/t15-/m0/s1
InChIKeyDXWNHGDHCNMLPO-HNNXBMFYSA-N
XLogP4.11
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 53039340
[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 95057670
[2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 53039347
cyclopentyl-[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057646
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 95058070
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 53039533
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 91763073
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 95058016
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 53039526
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 95058074
(2R)-N-(2-chlorophenyl)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95058038
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95896268

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 95057633) is [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is DXWNHGDHCNMLPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c1-28-18-13(4-2-8-22-18)19(26)25-9-3-5-15(25)17-23-16(24-27-17)12-7-6-11(20)10-14(12)21/h2,4,6-8,10,15H,3,5,9H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 402.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 95057633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).