(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide

C20H21F3N6O — CID 162690615

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1)[C@@H]1C[C@@H]2CC[C@H]1N2C#N
InChIInChI=1S/C20H21F3N6O/c1-27(16-8-14-3-4-15(16)29(14)11-25)19(30)13-6-7-28(10-13)18-12(9-24)2-5-17(26-18)20(21,22)23/h2,5,13-16H,3-4,6-8,10H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyORAYXQARRWIELG-CAOSSQGBSA-N
MW418.42 g/mol
LogP2.34
Rot. Bonds3

About (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 162690615) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID162690615
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1)[C@@H]1C[C@@H]2CC[C@H]1N2C#N
InChIInChI=1S/C20H21F3N6O/c1-27(16-8-14-3-4-15(16)29(14)11-25)19(30)13-6-7-28(10-13)18-12(9-24)2-5-17(26-18)20(21,22)23/h2,5,13-16H,3-4,6-8,10H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyORAYXQARRWIELG-CAOSSQGBSA-N
XLogP2.34
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide 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 (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide (CID 162690615) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide is CN(C(=O)[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1)[C@@H]1C[C@@H]2CC[C@H]1N2C#N.
What is the InChIKey of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is ORAYXQARRWIELG-CAOSSQGBSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-27(16-8-14-3-4-15(16)29(14)11-25)19(30)13-6-7-28(10-13)18-12(9-24)2-5-17(26-18)20(21,22)23/h2,5,13-16H,3-4,6-8,10H2,1H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162690615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).