3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide

C24H19FN5O2+ — CID 149344247

IUPAC3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
SMILESC#Cc1cccc2cc(C(C)NC(=O)c3ncc[nH+]c3N)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C24H18FN5O2/c1-3-15-5-4-6-16-13-19(14(2)29-23(31)21-22(26)28-12-11-27-21)30(24(32)20(15)16)18-9-7-17(25)8-10-18/h1,4-14H,2H3,(H2,26,28)(H,29,31)/p+1
InChIKeyYETLOLVHMKLKMB-UHFFFAOYSA-O
MW428.45 g/mol
LogP2.39
Rot. Bonds4

About 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide

3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide (PubChem CID 149344247) has the molecular formula C24H19FN5O2+ and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
PubChem CID149344247
Molecular FormulaC24H19FN5O2+
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide
SMILESC#Cc1cccc2cc(C(C)NC(=O)c3ncc[nH+]c3N)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C24H18FN5O2/c1-3-15-5-4-6-16-13-19(14(2)29-23(31)21-22(26)28-12-11-27-21)30(24(32)20(15)16)18-9-7-17(25)8-10-18/h1,4-14H,2H3,(H2,26,28)(H,29,31)/p+1
InChIKeyYETLOLVHMKLKMB-UHFFFAOYSA-O
XLogP2.39
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-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

Related Compounds

3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083
2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 148500878
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144825002
2-amino-N-[1-(8-cyano-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123995074
3-aminopyrazine-2-carboxamide;2-ethyl-5-ethynyl-3-(4-fluorophenyl)quinazolin-4-one
CID 144824495
7-amino-4-methyl-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 123730696
2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004241
2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 147367723

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide (CID 149344247) is 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide is C#Cc1cccc2cc(C(C)NC(=O)c3ncc[nH+]c3N)n(-c3ccc(F)cc3)c(=O)c12.
What is the InChIKey of 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
The InChIKey is YETLOLVHMKLKMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18FN5O2/c1-3-15-5-4-6-16-13-19(14(2)29-23(31)21-22(26)28-12-11-27-21)30(24(32)20(15)16)18-9-7-17(25)8-10-18/h1,4-14H,2H3,(H2,26,28)(H,29,31)/p+1.
What are the key properties of 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide?
3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[8-ethynyl-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 149344247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).