N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide

C20H17F4N5O3 — CID 171567110

IUPACN-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2c(F)cccc12
InChIInChI=1S/C20H17F4N5O3/c21-14-4-1-3-11-12(14)8-26-9-13(11)15(7-25)28-18(31)16-5-2-6-29(16)17(30)10-27-19(32)20(22,23)24/h1,3-4,8-9,15-16H,2,5-6,10H2,(H,27,32)(H,28,31)
InChIKeyJNVGZUHBNYXWIU-UHFFFAOYSA-N
MW451.38 g/mol
LogP1.72
Rot. Bonds5

About N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide

N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 171567110) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID171567110
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC NameN-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2c(F)cccc12
InChIInChI=1S/C20H17F4N5O3/c21-14-4-1-3-11-12(14)8-26-9-13(11)15(7-25)28-18(31)16-5-2-6-29(16)17(30)10-27-19(32)20(22,23)24/h1,3-4,8-9,15-16H,2,5-6,10H2,(H,27,32)(H,28,31)
InChIKeyJNVGZUHBNYXWIU-UHFFFAOYSA-N
XLogP1.72
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-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 N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 171567110) is N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide is N#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2c(F)cccc12.
What is the InChIKey of N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JNVGZUHBNYXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c21-14-4-1-3-11-12(14)8-26-9-13(11)15(7-25)28-18(31)16-5-2-6-29(16)17(30)10-27-19(32)20(22,23)24/h1,3-4,8-9,15-16H,2,5-6,10H2,(H,27,32)(H,28,31).
What are the key properties of N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171567110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).