(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide

C17H19FN4O2 — CID 94021870

IUPAC(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3)CC2=O)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-12-2-3-15(14(18)8-12)22-10-13(9-16(22)23)17(24)20-5-7-21-6-4-19-11-21/h2-4,6,8,11,13H,5,7,9-10H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyIXMLDUKMMBQBHU-ZDUSSCGKSA-N
MW330.36 g/mol
LogP1.50
Rot. Bonds5

About (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 94021870) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID94021870
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3)CC2=O)c(F)c1
InChIInChI=1S/C17H19FN4O2/c1-12-2-3-15(14(18)8-12)22-10-13(9-16(22)23)17(24)20-5-7-21-6-4-19-11-21/h2-4,6,8,11,13H,5,7,9-10H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyIXMLDUKMMBQBHU-ZDUSSCGKSA-N
XLogP1.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326
1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
1-(3,4-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17082326
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17310605
N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55844211
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 38618566
1-(2-ethoxyphenyl)-N-(4-imidazol-1-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55981320
N-[(2-ethoxy-4-pyridinyl)methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55707851
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55745814

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide (CID 94021870) is (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3)CC2=O)c(F)c1.
What is the InChIKey of (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IXMLDUKMMBQBHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-12-2-3-15(14(18)8-12)22-10-13(9-16(22)23)17(24)20-5-7-21-6-4-19-11-21/h2-4,6,8,11,13H,5,7,9-10H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 330.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94021870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).