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

C22H19FN6O3 — CID 86295938

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C22H19FN6O3/c23-17-13-25-21(29-11-8-26-27-29)19-18(17)16(12-24-19)20(30)22(31)28-9-6-15(7-10-28)32-14-4-2-1-3-5-14/h1-5,8,11-13,15,24H,6-7,9-10H2
InChIKeyXLYFWRIEKGTHNU-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.54
Rot. Bonds5

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione (PubChem CID 86295938) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-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-phenoxypiperidin-1-yl)ethane-1,2-dione
PubChem CID86295938
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Oc2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C22H19FN6O3/c23-17-13-25-21(29-11-8-26-27-29)19-18(17)16(12-24-19)20(30)22(31)28-9-6-15(7-10-28)32-14-4-2-1-3-5-14/h1-5,8,11-13,15,24H,6-7,9-10H2
InChIKeyXLYFWRIEKGTHNU-UHFFFAOYSA-N
XLogP2.54
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.54
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-phenoxypiperidin-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-phenoxypiperidin-1-yl)ethane-1,2-dione (CID 86295938) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-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-phenoxypiperidin-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-phenoxypiperidin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCC(Oc2ccccc2)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-phenoxypiperidin-1-yl)ethane-1,2-dione?
The InChIKey is XLYFWRIEKGTHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-17-13-25-21(29-11-8-26-27-29)19-18(17)16(12-24-19)20(30)22(31)28-9-6-15(7-10-28)32-14-4-2-1-3-5-14/h1-5,8,11-13,15,24H,6-7,9-10H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione has a molecular weight of 434.43 g/mol, XLogP of 2.54, 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-phenoxypiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 86295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).