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

C20H22FN7O3 — CID 57377466

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(C)CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C20H22FN7O3/c1-12(2)9-15(29)26-5-7-27(8-6-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-4-3-24-25-28/h3-4,10-12,22H,5-9H2,1-2H3
InChIKeyWEOKHSSHEFPTFY-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.18
Rot. Bonds5

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57377466) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID57377466
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(C)CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C20H22FN7O3/c1-12(2)9-15(29)26-5-7-27(8-6-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-4-3-24-25-28/h3-4,10-12,22H,5-9H2,1-2H3
InChIKeyWEOKHSSHEFPTFY-UHFFFAOYSA-N
XLogP1.18
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylbutanoyl)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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione (CID 57377466) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)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-methylbutanoyl)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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione is CC(C)CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is WEOKHSSHEFPTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-12(2)9-15(29)26-5-7-27(8-6-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-4-3-24-25-28/h3-4,10-12,22H,5-9H2,1-2H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-methylbutanoyl)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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 427.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylbutanoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57377466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).