N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide

C19H18FN5O3 — CID 174283770

IUPACN-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC=O)c1cncc2ccc(F)cc12
InChIInChI=1S/C19H18FN5O3/c20-13-4-3-12-8-22-9-15(14(12)6-13)16(7-21)24-19(28)17-2-1-5-25(17)18(27)10-23-11-26/h3-4,6,8-9,11,16-17H,1-2,5,10H2,(H,23,26)(H,24,28)
InChIKeyRWEUNKINXIQNIJ-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.79
Rot. Bonds6

About N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide

N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide (PubChem CID 174283770) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
PubChem CID174283770
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC NameN-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC=O)c1cncc2ccc(F)cc12
InChIInChI=1S/C19H18FN5O3/c20-13-4-3-12-8-22-9-15(14(12)6-13)16(7-21)24-19(28)17-2-1-5-25(17)18(27)10-23-11-26/h3-4,6,8-9,11,16-17H,1-2,5,10H2,(H,23,26)(H,24,28)
InChIKeyRWEUNKINXIQNIJ-UHFFFAOYSA-N
XLogP0.79
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)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-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide (CID 174283770) is N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide is N#CC(NC(=O)C1CCCN1C(=O)CNC=O)c1cncc2ccc(F)cc12.
What is the InChIKey of N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
The InChIKey is RWEUNKINXIQNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-13-4-3-12-8-22-9-15(14(12)6-13)16(7-21)24-19(28)17-2-1-5-25(17)18(27)10-23-11-26/h3-4,6,8-9,11,16-17H,1-2,5,10H2,(H,23,26)(H,24,28).
What are the key properties of N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide?
N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide has a molecular weight of 383.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(6-fluoroisoquinolin-4-yl)methyl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174283770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).