6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C22H18F3N5 — CID 154877560

IUPAC6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cccc(-c2nnc3ccc(N4CCCC(c5ccc(F)c(F)c5)C4)nn23)c1
InChIInChI=1S/C22H18F3N5/c23-17-5-1-3-15(11-17)22-27-26-20-8-9-21(28-30(20)22)29-10-2-4-16(13-29)14-6-7-18(24)19(25)12-14/h1,3,5-9,11-12,16H,2,4,10,13H2
InChIKeyJSTULYJBWOLBFW-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.59
Rot. Bonds3

About 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 154877560) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID154877560
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cccc(-c2nnc3ccc(N4CCCC(c5ccc(F)c(F)c5)C4)nn23)c1
InChIInChI=1S/C22H18F3N5/c23-17-5-1-3-15(11-17)22-27-26-20-8-9-21(28-30(20)22)29-10-2-4-16(13-29)14-6-7-18(24)19(25)12-14/h1,3,5-9,11-12,16H,2,4,10,13H2
InChIKeyJSTULYJBWOLBFW-UHFFFAOYSA-N
XLogP4.59
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 154877560) is 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Fc1cccc(-c2nnc3ccc(N4CCCC(c5ccc(F)c(F)c5)C4)nn23)c1.
What is the InChIKey of 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JSTULYJBWOLBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c23-17-5-1-3-15(11-17)22-27-26-20-8-9-21(28-30(20)22)29-10-2-4-16(13-29)14-6-7-18(24)19(25)12-14/h1,3,5-9,11-12,16H,2,4,10,13H2.
What are the key properties of 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 409.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-difluorophenyl)piperidin-1-yl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 154877560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).