[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C17H19F2N3O2 — CID 129481913

IUPAC[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3O2/c1-9-16(10(2)21(3)20-9)17(24)22-8-12(23)7-15(22)13-6-11(18)4-5-14(13)19/h4-6,12,15,23H,7-8H2,1-3H3/t12-,15+/m0/s1
InChIKeyUELSYUATXITJSS-SWLSCSKDSA-N
MW335.35 g/mol
LogP2.26
Rot. Bonds2

About [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 129481913) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID129481913
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3O2/c1-9-16(10(2)21(3)20-9)17(24)22-8-12(23)7-15(22)13-6-11(18)4-5-14(13)19/h4-6,12,15,23H,7-8H2,1-3H3/t12-,15+/m0/s1
InChIKeyUELSYUATXITJSS-SWLSCSKDSA-N
XLogP2.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129482041
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129372691
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 128990266
[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 129372613
6-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 97140187
6-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129372569
[(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
[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 129381211
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 129372624
5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129398034
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 97140209

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 129481913) is [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is UELSYUATXITJSS-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-9-16(10(2)21(3)20-9)17(24)22-8-12(23)7-15(22)13-6-11(18)4-5-14(13)19/h4-6,12,15,23H,7-8H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 335.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 129481913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).