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

C25H20FN9O2 — CID 24875011

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nccnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C25H20FN9O2/c26-18-15-30-24(35-9-8-31-32-35)21-19(18)17(14-29-21)22(36)25(37)34-12-10-33(11-13-34)23-20(27-6-7-28-23)16-4-2-1-3-5-16/h1-9,14-15,29H,10-13H2
InChIKeyIPAJQRVHTUTWHY-UHFFFAOYSA-N
MW497.49 g/mol
LogP2.27
Rot. Bonds5

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24875011) has the molecular formula C25H20FN9O2 and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-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-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID24875011
Molecular FormulaC25H20FN9O2
Molecular Weight497.49 g/mol
Exact Mass497.17
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2nccnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C25H20FN9O2/c26-18-15-30-24(35-9-8-31-32-35)21-19(18)17(14-29-21)22(36)25(37)34-12-10-33(11-13-34)23-20(27-6-7-28-23)16-4-2-1-3-5-16/h1-9,14-15,29H,10-13H2
InChIKeyIPAJQRVHTUTWHY-UHFFFAOYSA-N
XLogP2.27
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.27
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-(3-phenylpyrazin-2-yl)piperazin-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-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione (CID 24875011) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-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-(3-phenylpyrazin-2-yl)piperazin-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-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2nccnc2-c2ccccc2)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-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is IPAJQRVHTUTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN9O2/c26-18-15-30-24(35-9-8-31-32-35)21-19(18)17(14-29-21)22(36)25(37)34-12-10-33(11-13-34)23-20(27-6-7-28-23)16-4-2-1-3-5-16/h1-9,14-15,29H,10-13H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 497.49 g/mol, XLogP of 2.27, 5 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-(3-phenylpyrazin-2-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).