1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

C16H18F2N4O3 — CID 110203100

IUPAC1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cc2ccncc2)n1
InChIInChI=1S/C16H18F2N4O3/c1-24-7-4-13-20-15(25-21-13)12-9-16(17,18)10-22(12)14(23)8-11-2-5-19-6-3-11/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m0/s1
InChIKeyXXRWROSCPOUZEJ-LBPRGKRZSA-N
MW352.34 g/mol
LogP1.80
Rot. Bonds6

About 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 110203100) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID110203100
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cc2ccncc2)n1
InChIInChI=1S/C16H18F2N4O3/c1-24-7-4-13-20-15(25-21-13)12-9-16(17,18)10-22(12)14(23)8-11-2-5-19-6-3-11/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m0/s1
InChIKeyXXRWROSCPOUZEJ-LBPRGKRZSA-N
XLogP1.80
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 110203100) is 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is COCCc1noc([C@@H]2CC(F)(F)CN2C(=O)Cc2ccncc2)n1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is XXRWROSCPOUZEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-24-7-4-13-20-15(25-21-13)12-9-16(17,18)10-22(12)14(23)8-11-2-5-19-6-3-11/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 352.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 110203100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).