(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C17H19FN2O2 — CID 100671425

IUPAC(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C17H19FN2O2/c1-10-7-11(2)19-16(10)17(22)20-9-14(21)8-15(20)12-3-5-13(18)6-4-12/h3-7,14-15,19,21H,8-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyKWTKFNXZDJRHOH-LSDHHAIUSA-N
MW302.35 g/mol
LogP2.72
Rot. Bonds2

About (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 100671425) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID100671425
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C17H19FN2O2/c1-10-7-11(2)19-16(10)17(22)20-9-14(21)8-15(20)12-3-5-13(18)6-4-12/h3-7,14-15,19,21H,8-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyKWTKFNXZDJRHOH-LSDHHAIUSA-N
XLogP2.72
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 100670755
(5-ethyl-1H-pyrazol-3-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346225
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129352200
(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
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100670652
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3,4-dihydro-2H-pyran-5-yl)methanone
CID 100671948
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 100671425) is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is Cc1cc(C)c(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)[nH]1.
What is the InChIKey of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is KWTKFNXZDJRHOH-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-10-7-11(2)19-16(10)17(22)20-9-14(21)8-15(20)12-3-5-13(18)6-4-12/h3-7,14-15,19,21H,8-9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 302.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).