(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

C17H24FN3O2S — CID 72838677

IUPAC(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CSC)CN1Cc1ccccc1F
InChIInChI=1S/C17H24FN3O2S/c1-3-19-17(23)15-8-13(20-16(22)11-24-2)10-21(15)9-12-6-4-5-7-14(12)18/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
InChIKeyHDXMHERAOHBWMA-ZFWWWQNUSA-N
MW353.46 g/mol
LogP1.38
Rot. Bonds7

About (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72838677) has the molecular formula C17H24FN3O2S and a molecular weight of 353.46 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID72838677
Molecular FormulaC17H24FN3O2S
Molecular Weight353.46 g/mol
Exact Mass353.16
IUPAC Name(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CSC)CN1Cc1ccccc1F
InChIInChI=1S/C17H24FN3O2S/c1-3-19-17(23)15-8-13(20-16(22)11-24-2)10-21(15)9-12-6-4-5-7-14(12)18/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
InChIKeyHDXMHERAOHBWMA-ZFWWWQNUSA-N
XLogP1.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methylpyrazolidine-3-carboxamide
CID 134079830
(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72925389
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307
(2S,4R)-1-[(2-amino-3-pyridinyl)methyl]-N-ethyl-4-[(2-propan-2-yloxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72864213
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 72935005
(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 56713290
(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72920838
(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide
CID 72847976

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (CID 72838677) is (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CSC)CN1Cc1ccccc1F.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is HDXMHERAOHBWMA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24FN3O2S/c1-3-19-17(23)15-8-13(20-16(22)11-24-2)10-21(15)9-12-6-4-5-7-14(12)18/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 353.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72838677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).