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

C20H20FN7O4 — CID 57377793

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CCOC2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C20H20FN7O4/c21-14-10-23-18(28-3-2-24-25-28)16-15(14)13(9-22-16)17(29)20(31)27-6-4-26(5-7-27)19(30)12-1-8-32-11-12/h2-3,9-10,12,22H,1,4-8,11H2
InChIKeyUXMDGNSSVUYFFG-UHFFFAOYSA-N
MW441.42 g/mol
LogP0.17
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57377793) has the molecular formula C20H20FN7O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID57377793
Molecular FormulaC20H20FN7O4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CCOC2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C20H20FN7O4/c21-14-10-23-18(28-3-2-24-25-28)16-15(14)13(9-22-16)17(29)20(31)27-6-4-26(5-7-27)19(30)12-1-8-32-11-12/h2-3,9-10,12,22H,1,4-8,11H2
InChIKeyUXMDGNSSVUYFFG-UHFFFAOYSA-N
XLogP0.17
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 50.17
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-(oxolane-3-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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 57377793) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-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-(oxolane-3-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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2CCOC2)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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is UXMDGNSSVUYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O4/c21-14-10-23-18(28-3-2-24-25-28)16-15(14)13(9-22-16)17(29)20(31)27-6-4-26(5-7-27)19(30)12-1-8-32-11-12/h2-3,9-10,12,22H,1,4-8,11H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxolane-3-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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 441.42 g/mol, XLogP of 0.17, 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-(oxolane-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57377793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).