4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile

C20H18F3N3O — CID 91424704

IUPAC4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)[C@H](Cc1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H18F3N3O/c21-14-3-1-13(2-4-14)9-19(25-17-7-5-15(22)6-8-17)20(27)26-12-16(23)10-18(26)11-24/h1-8,16,18-19,25H,9-10,12H2/t16?,18?,19-/m0/s1
InChIKeyQLQUKDAZQYPSDA-KVZIAJEVSA-N
MW373.38 g/mol
LogP3.45
Rot. Bonds5

About 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile

4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 91424704) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID91424704
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)CN1C(=O)[C@H](Cc1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H18F3N3O/c21-14-3-1-13(2-4-14)9-19(25-17-7-5-15(22)6-8-17)20(27)26-12-16(23)10-18(26)11-24/h1-8,16,18-19,25H,9-10,12H2/t16?,18?,19-/m0/s1
InChIKeyQLQUKDAZQYPSDA-KVZIAJEVSA-N
XLogP3.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68534133
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91551046
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712771
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24744679
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502
N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
CID 12002637
(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10203194
(2S)-2-(3-chloro-4-cyanoanilino)-3-(4-fluorophenyl)propanoic acid
CID 67105225

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile (CID 91424704) is 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile is N#CC1CC(F)CN1C(=O)[C@H](Cc1ccc(F)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is QLQUKDAZQYPSDA-KVZIAJEVSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-14-3-1-13(2-4-14)9-19(25-17-7-5-15(22)6-8-17)20(27)26-12-16(23)10-18(26)11-24/h1-8,16,18-19,25H,9-10,12H2/t16?,18?,19-/m0/s1.
What are the key properties of 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile?
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 373.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 91424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).