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

C23H18FN9O2 — CID 5279785

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ncnc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C23H18FN9O2/c24-16-12-26-22(33-6-5-29-30-33)19-18(16)15(11-25-19)20(34)23(35)32-9-7-31(8-10-32)21-14-3-1-2-4-17(14)27-13-28-21/h1-6,11-13,25H,7-10H2
InChIKeyJCDZUXYTPWAFEZ-UHFFFAOYSA-N
MW471.46 g/mol
LogP1.76
Rot. Bonds4

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279785) has the molecular formula C23H18FN9O2 and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID5279785
Molecular FormulaC23H18FN9O2
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2ncnc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C23H18FN9O2/c24-16-12-26-22(33-6-5-29-30-33)19-18(16)15(11-25-19)20(34)23(35)32-9-7-31(8-10-32)21-14-3-1-2-4-17(14)27-13-28-21/h1-6,11-13,25H,7-10H2
InChIKeyJCDZUXYTPWAFEZ-UHFFFAOYSA-N
XLogP1.76
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279785) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(c2ncnc3ccccc23)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is JCDZUXYTPWAFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN9O2/c24-16-12-26-22(33-6-5-29-30-33)19-18(16)15(11-25-19)20(34)23(35)32-9-7-31(8-10-32)21-14-3-1-2-4-17(14)27-13-28-21/h1-6,11-13,25H,7-10H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 471.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).