(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide

C21H19FN4O — CID 155528739

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](F)CN3)cc2)cc1
InChIInChI=1S/C21H19FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,13H2,(H,26,27)/t18-,19+,20+/m1/s1
InChIKeyKFJLAGJTTKZVPA-AABGKKOBSA-N
MW362.41 g/mol
LogP2.48
Rot. Bonds5

About (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 155528739) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID155528739
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](F)CN3)cc2)cc1
InChIInChI=1S/C21H19FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,13H2,(H,26,27)/t18-,19+,20+/m1/s1
InChIKeyKFJLAGJTTKZVPA-AABGKKOBSA-N
XLogP2.48
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (CID 155528739) is (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](F)CN3)cc2)cc1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KFJLAGJTTKZVPA-AABGKKOBSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,13H2,(H,26,27)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 155528739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).