[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C21H21FN4O2 — CID 124981653

IUPAC[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c1-13-19(14(2)28-25-13)20-18(23-8-9-24-20)11-15-7-10-26(12-15)21(27)16-3-5-17(22)6-4-16/h3-6,8-9,15H,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyMRNLRDQEJAIMBU-HNNXBMFYSA-N
MW380.42 g/mol
LogP3.59
Rot. Bonds4

About [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 124981653) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID124981653
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c1-13-19(14(2)28-25-13)20-18(23-8-9-24-20)11-15-7-10-26(12-15)21(27)16-3-5-17(22)6-4-16/h3-6,8-9,15H,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyMRNLRDQEJAIMBU-HNNXBMFYSA-N
XLogP3.59
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 110159036
[(3R)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 124990893
[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 125023073
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110158999
[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 110159054
(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 124975509
1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 124952346
[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 110159037
1-[3-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110102218
[(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124959727
[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124989034
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110129515

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 124981653) is [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is Cc1noc(C)c1-c1nccnc1C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is MRNLRDQEJAIMBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-19(14(2)28-25-13)20-18(23-8-9-24-20)11-15-7-10-26(12-15)21(27)16-3-5-17(22)6-4-16/h3-6,8-9,15H,7,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 380.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 124981653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).