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

C20H22FN7O5 — CID 67963424

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione
SMILESCOCCOCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C20H22FN7O5/c1-32-8-9-33-12-15(29)26-4-6-27(7-5-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-3-2-24-25-28/h2-3,10-11,22H,4-9,12H2,1H3
InChIKeyMKYLPTQJPGLNQJ-UHFFFAOYSA-N
MW459.44 g/mol
LogP-0.20
Rot. Bonds8

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 67963424) has the molecular formula C20H22FN7O5 and a molecular weight of 459.44 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]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-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID67963424
Molecular FormulaC20H22FN7O5
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione
SMILESCOCCOCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C20H22FN7O5/c1-32-8-9-33-12-15(29)26-4-6-27(7-5-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-3-2-24-25-28/h2-3,10-11,22H,4-9,12H2,1H3
InChIKeyMKYLPTQJPGLNQJ-UHFFFAOYSA-N
XLogP-0.20
TPSA135.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyethoxy)acetyl]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-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione (CID 67963424) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]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-[2-(2-methoxyethoxy)acetyl]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-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione is COCCOCC(=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-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is MKYLPTQJPGLNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O5/c1-32-8-9-33-12-15(29)26-4-6-27(7-5-26)20(31)18(30)13-10-22-17-16(13)14(21)11-23-19(17)28-3-2-24-25-28/h2-3,10-11,22H,4-9,12H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 459.44 g/mol, XLogP of -0.20, 8 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-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 67963424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).