(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C17H18FN3O2 — CID 100719228

IUPAC(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)nc(C)n1
InChIInChI=1S/C17H18FN3O2/c1-10-6-15(20-11(2)19-10)17(23)21-9-14(22)8-16(21)12-4-3-5-13(18)7-12/h3-7,14,16,22H,8-9H2,1-2H3/t14-,16-/m0/s1
InChIKeyWTJMWLLZBBLRBR-HOCLYGCPSA-N
MW315.35 g/mol
LogP2.18
Rot. Bonds2

About (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 100719228) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID100719228
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)nc(C)n1
InChIInChI=1S/C17H18FN3O2/c1-10-6-15(20-11(2)19-10)17(23)21-9-14(22)8-16(21)12-4-3-5-13(18)7-12/h3-7,14,16,22H,8-9H2,1-2H3/t14-,16-/m0/s1
InChIKeyWTJMWLLZBBLRBR-HOCLYGCPSA-N
XLogP2.18
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylpyrimidin-4-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346647
(2,6-dimethylpyrimidin-4-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346644
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675
6-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129481779
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129350313
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481641
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481668
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 129481755
(3,5-difluoro-2-pyridinyl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481410
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129482041
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 100719381
(1,3-dimethylpyrrol-2-yl)-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 128990038

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 100719228) is (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is WTJMWLLZBBLRBR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-10-6-15(20-11(2)19-10)17(23)21-9-14(22)8-16(21)12-4-3-5-13(18)7-12/h3-7,14,16,22H,8-9H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100719228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).