(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C17H21FN4O2 — CID 94491367

IUPAC(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O
InChIInChI=1S/C17H21FN4O2/c1-11(2)22-10-12(8-16(22)23)17(24)21-7-6-20-15-5-3-4-14(18)13(15)9-19/h3-5,11-12,20H,6-8,10H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeySYTMZXSPEMTDSO-GFCCVEGCSA-N
MW332.38 g/mol
LogP1.48
Rot. Bonds6

About (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 94491367) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID94491367
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O
InChIInChI=1S/C17H21FN4O2/c1-11(2)22-10-12(8-16(22)23)17(24)21-7-6-20-15-5-3-4-14(18)13(15)9-19/h3-5,11-12,20H,6-8,10H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeySYTMZXSPEMTDSO-GFCCVEGCSA-N
XLogP1.48
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2844150
(2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10296151
(S)-1-[(2S,4S)-4-(4-Cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400485
3-[(4-Fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 2877115
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
1-cyclohexyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 16077255
N-(4-cyanophenyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
CID 3155980
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3354062
N-cycloheptyl-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4877606
1-tert-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6471175
N-(3-acetamidophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6473240

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 94491367) is (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C[C@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O.
What is the InChIKey of (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is SYTMZXSPEMTDSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11(2)22-10-12(8-16(22)23)17(24)21-7-6-20-15-5-3-4-14(18)13(15)9-19/h3-5,11-12,20H,6-8,10H2,1-2H3,(H,21,24)/t12-/m1/s1.
What are the key properties of (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 94491367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).