1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C18H18F2N2O2 — CID 129372684

IUPAC1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cn1
InChIInChI=1S/C18H18F2N2O2/c1-11-2-3-12(9-21-11)6-18(24)22-10-14(23)8-17(22)15-7-13(19)4-5-16(15)20/h2-5,7,9,14,17,23H,6,8,10H2,1H3/t14-,17+/m1/s1
InChIKeySPMCZKWXWYEBCY-PBHICJAKSA-N
MW332.35 g/mol
LogP2.55
Rot. Bonds3

About 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 129372684) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID129372684
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cn1
InChIInChI=1S/C18H18F2N2O2/c1-11-2-3-12(9-21-11)6-18(24)22-10-14(23)8-17(22)15-7-13(19)4-5-16(15)20/h2-5,7,9,14,17,23H,6,8,10H2,1H3/t14-,17+/m1/s1
InChIKeySPMCZKWXWYEBCY-PBHICJAKSA-N
XLogP2.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129346531
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 129372624
[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 129372613
1-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 75515083
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97140785
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129372691
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100652871
2-cyclohexyloxy-1-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129372681
[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372606
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372607
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 128990266

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 129372684) is 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cn1.
What is the InChIKey of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is SPMCZKWXWYEBCY-PBHICJAKSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-11-2-3-12(9-21-11)6-18(24)22-10-14(23)8-17(22)15-7-13(19)4-5-16(15)20/h2-5,7,9,14,17,23H,6,8,10H2,1H3/t14-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 332.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 129372684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).