7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C23H21F2N7O2 — CID 71621685

IUPAC7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCCOCCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C23H21F2N7O2/c1-3-34-9-8-23(2)18-20(28-22(23)33)27-19(30-29-18)17-15-10-14(24)11-26-21(15)32(31-17)12-13-6-4-5-7-16(13)25/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28,30,33)
InChIKeyPKLBFKBRXLIUFL-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.25
Rot. Bonds7

About 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71621685) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71621685
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCCOCCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C23H21F2N7O2/c1-3-34-9-8-23(2)18-20(28-22(23)33)27-19(30-29-18)17-15-10-14(24)11-26-21(15)32(31-17)12-13-6-4-5-7-16(13)25/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28,30,33)
InChIKeyPKLBFKBRXLIUFL-UHFFFAOYSA-N
XLogP3.25
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71621685) is 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CCOCCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.
What is the InChIKey of 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is PKLBFKBRXLIUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-3-34-9-8-23(2)18-20(28-22(23)33)27-19(30-29-18)17-15-10-14(24)11-26-21(15)32(31-17)12-13-6-4-5-7-16(13)25/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,28,30,33).
What are the key properties of 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 465.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-methyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 71621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).