1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

C27H21FN6O2 — CID 5279805

IUPAC1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nccc3ccccc23)CC1)c1c[nH]c2c(-c3ccccn3)ncc(F)c12
InChIInChI=1S/C27H21FN6O2/c28-20-16-32-23(21-7-3-4-9-29-21)24-22(20)19(15-31-24)25(35)27(36)34-13-11-33(12-14-34)26-18-6-2-1-5-17(18)8-10-30-26/h1-10,15-16,31H,11-14H2
InChIKeyCAERUQBMBSDMGC-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.84
Rot. Bonds4

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

1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279805) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID5279805
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nccc3ccccc23)CC1)c1c[nH]c2c(-c3ccccn3)ncc(F)c12
InChIInChI=1S/C27H21FN6O2/c28-20-16-32-23(21-7-3-4-9-29-21)24-22(20)19(15-31-24)25(35)27(36)34-13-11-33(12-14-34)26-18-6-2-1-5-17(18)8-10-30-26/h1-10,15-16,31H,11-14H2
InChIKeyCAERUQBMBSDMGC-UHFFFAOYSA-N
XLogP3.84
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279805) is 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2nccc3ccccc23)CC1)c1c[nH]c2c(-c3ccccn3)ncc(F)c12.
What is the InChIKey of 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is CAERUQBMBSDMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c28-20-16-32-23(21-7-3-4-9-29-21)24-22(20)19(15-31-24)25(35)27(36)34-13-11-33(12-14-34)26-18-6-2-1-5-17(18)8-10-30-26/h1-10,15-16,31H,11-14H2.
What are the key properties of 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 480.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).