(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H20FN3OS — CID 90430301

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccs2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H20FN3OS/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1
InChIKeyXFLYDHSZANAGSB-RCJHGTSTSA-N
MW369.47 g/mol
LogP3.25
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430301) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430301
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccs2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H20FN3OS/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1
InChIKeyXFLYDHSZANAGSB-RCJHGTSTSA-N
XLogP3.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-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 (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430301) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2cccs2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XFLYDHSZANAGSB-RCJHGTSTSA-N. The full InChI is InChI=1S/C20H20FN3OS/c21-17-10-13(18-2-1-7-26-18)4-3-12(17)8-16(11-22)24-20(25)19-14-5-6-15(9-14)23-19/h1-4,7,10,14-16,19,23H,5-6,8-9H2,(H,24,25)/t14-,15+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).