1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H18ClFN8O2 — CID 5279802

IUPAC1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nc(Cl)cc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C24H18ClFN8O2/c25-18-11-14-3-1-2-4-15(14)22(30-18)32-7-9-33(10-8-32)24(36)21(35)16-12-27-20-19(16)17(26)13-28-23(20)34-6-5-29-31-34/h1-6,11-13,27H,7-10H2
InChIKeyZSXNKWHZNWELFA-UHFFFAOYSA-N
MW504.91 g/mol
LogP3.02
Rot. Bonds4

About 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279802) has the molecular formula C24H18ClFN8O2 and a molecular weight of 504.91 g/mol. Its IUPAC name is 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5279802
Molecular FormulaC24H18ClFN8O2
Molecular Weight504.91 g/mol
Exact Mass504.12
IUPAC Name1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nc(Cl)cc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C24H18ClFN8O2/c25-18-11-14-3-1-2-4-15(14)22(30-18)32-7-9-33(10-8-32)24(36)21(35)16-12-27-20-19(16)17(26)13-28-23(20)34-6-5-29-31-34/h1-6,11-13,27H,7-10H2
InChIKeyZSXNKWHZNWELFA-UHFFFAOYSA-N
XLogP3.02
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione 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 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279802) is 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2nc(Cl)cc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is ZSXNKWHZNWELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN8O2/c25-18-11-14-3-1-2-4-15(14)22(30-18)32-7-9-33(10-8-32)24(36)21(35)16-12-27-20-19(16)17(26)13-28-23(20)34-6-5-29-31-34/h1-6,11-13,27H,7-10H2.
What are the key properties of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 504.91 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).