1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone

C18H18F2N2O3 — CID 129352436

IUPAC1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H18F2N2O3/c1-25-17-4-2-3-12(21-17)8-18(24)22-10-13(23)9-16(22)11-5-6-14(19)15(20)7-11/h2-7,13,16,23H,8-10H2,1H3/t13-,16+/m0/s1
InChIKeyWINOUMGLVQHYDI-XJKSGUPXSA-N
MW348.35 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone

1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone (PubChem CID 129352436) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
PubChem CID129352436
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H18F2N2O3/c1-25-17-4-2-3-12(21-17)8-18(24)22-10-13(23)9-16(22)11-5-6-14(19)15(20)7-11/h2-7,13,16,23H,8-10H2,1H3/t13-,16+/m0/s1
InChIKeyWINOUMGLVQHYDI-XJKSGUPXSA-N
XLogP2.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100721515
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 128964220
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100652871
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129350063
1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129352333
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
2-(2,5-difluorophenyl)-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965980
1-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129346094
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100739983

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone (CID 129352436) is 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone is COc1cccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The InChIKey is WINOUMGLVQHYDI-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-25-17-4-2-3-12(21-17)8-18(24)22-10-13(23)9-16(22)11-5-6-14(19)15(20)7-11/h2-7,13,16,23H,8-10H2,1H3/t13-,16+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone has a molecular weight of 348.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 129352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).