(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C20H16F4N4O3 — CID 118008434

IUPAC(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESN#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F4N4O3/c21-14-5-17(28(10-14)19(30)31)18(29)27-9-15-6-16(12(7-25)8-26-15)11-1-3-13(4-2-11)20(22,23)24/h1-4,6,8,14,17H,5,9-10H2,(H,27,29)(H,30,31)/t14-,17+/m1/s1
InChIKeyOCHNPDFGJICIHW-PBHICJAKSA-N
MW436.37 g/mol
LogP3.35
Rot. Bonds4

About (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008434) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008434
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESN#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F4N4O3/c21-14-5-17(28(10-14)19(30)31)18(29)27-9-15-6-16(12(7-25)8-26-15)11-1-3-13(4-2-11)20(22,23)24/h1-4,6,8,14,17H,5,9-10H2,(H,27,29)(H,30,31)/t14-,17+/m1/s1
InChIKeyOCHNPDFGJICIHW-PBHICJAKSA-N
XLogP3.35
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008434) is (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is N#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is OCHNPDFGJICIHW-PBHICJAKSA-N. The full InChI is InChI=1S/C20H16F4N4O3/c21-14-5-17(28(10-14)19(30)31)18(29)27-9-15-6-16(12(7-25)8-26-15)11-1-3-13(4-2-11)20(22,23)24/h1-4,6,8,14,17H,5,9-10H2,(H,27,29)(H,30,31)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 436.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).