1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one

C23H21FN6O — CID 166196191

IUPAC1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(Nc1ccc2nnc(-c3ccccc3F)n2n1)c1ccccc1
InChIInChI=1S/C23H21FN6O/c24-18-10-5-4-9-17(18)23-27-26-21-13-12-20(28-30(21)23)25-19(16-7-2-1-3-8-16)15-29-14-6-11-22(29)31/h1-5,7-10,12-13,19H,6,11,14-15H2,(H,25,28)
InChIKeyTYQIERYHZWRFSL-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one

1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one (PubChem CID 166196191) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one
PubChem CID166196191
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC(Nc1ccc2nnc(-c3ccccc3F)n2n1)c1ccccc1
InChIInChI=1S/C23H21FN6O/c24-18-10-5-4-9-17(18)23-27-26-21-13-12-20(28-30(21)23)25-19(16-7-2-1-3-8-16)15-29-14-6-11-22(29)31/h1-5,7-10,12-13,19H,6,11,14-15H2,(H,25,28)
InChIKeyTYQIERYHZWRFSL-UHFFFAOYSA-N
XLogP3.71
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one (CID 166196191) is 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one is O=C1CCCN1CC(Nc1ccc2nnc(-c3ccccc3F)n2n1)c1ccccc1.
What is the InChIKey of 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one?
The InChIKey is TYQIERYHZWRFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-18-10-5-4-9-17(18)23-27-26-21-13-12-20(28-30(21)23)25-19(16-7-2-1-3-8-16)15-29-14-6-11-22(29)31/h1-5,7-10,12-13,19H,6,11,14-15H2,(H,25,28).
What are the key properties of 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one?
1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one has a molecular weight of 416.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 166196191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).