[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C21H23FN6O — CID 50783279

IUPAC[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1)N1CCCC1
InChIInChI=1S/C21H23FN6O/c22-17-6-2-1-5-16(17)20-24-23-18-7-8-19(25-28(18)20)26-13-9-15(10-14-26)21(29)27-11-3-4-12-27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyQNROQDNPXBPSFM-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.77
Rot. Bonds3

About [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50783279) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID50783279
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1)N1CCCC1
InChIInChI=1S/C21H23FN6O/c22-17-6-2-1-5-16(17)20-24-23-18-7-8-19(25-28(18)20)26-13-9-15(10-14-26)21(29)27-11-3-4-12-27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyQNROQDNPXBPSFM-UHFFFAOYSA-N
XLogP2.77
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 50783279) is [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1)N1CCCC1.
What is the InChIKey of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QNROQDNPXBPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-17-6-2-1-5-16(17)20-24-23-18-7-8-19(25-28(18)20)26-13-9-15(10-14-26)21(29)27-11-3-4-12-27/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 394.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50783279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).