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

C21H22FN7O4 — CID 57377686

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CCOCC2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C21H22FN7O4/c22-15-12-24-19(29-4-3-25-26-29)17-16(15)14(11-23-17)18(30)21(32)28-7-5-27(6-8-28)20(31)13-1-9-33-10-2-13/h3-4,11-13,23H,1-2,5-10H2
InChIKeyPDZOGKJQHGWDDH-UHFFFAOYSA-N
MW455.45 g/mol
LogP0.56
Rot. Bonds4

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57377686) has the molecular formula C21H22FN7O4 and a molecular weight of 455.45 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID57377686
Molecular FormulaC21H22FN7O4
Molecular Weight455.45 g/mol
Exact Mass455.17
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CCOCC2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C21H22FN7O4/c22-15-12-24-19(29-4-3-25-26-29)17-16(15)14(11-23-17)18(30)21(32)28-7-5-27(6-8-28)20(31)13-1-9-33-10-2-13/h3-4,11-13,23H,1-2,5-10H2
InChIKeyPDZOGKJQHGWDDH-UHFFFAOYSA-N
XLogP0.56
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 57377686) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)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-(oxane-4-carbonyl)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-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2CCOCC2)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-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is PDZOGKJQHGWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O4/c22-15-12-24-19(29-4-3-25-26-29)17-16(15)14(11-23-17)18(30)21(32)28-7-5-27(6-8-28)20(31)13-1-9-33-10-2-13/h3-4,11-13,23H,1-2,5-10H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 455.45 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57377686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).