3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

C22H10F4N6 — CID 59320401

IUPAC3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3nnc(C(F)(F)c4c(F)cc5ncccc5c4F)n3n2)c1
InChIInChI=1S/C22H10F4N6/c23-15-10-17-14(5-2-8-28-17)20(24)19(15)22(25,26)21-30-29-18-7-6-16(31-32(18)21)13-4-1-3-12(9-13)11-27/h1-10H
InChIKeyPKISSPFSJGSUKR-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.63
Rot. Bonds3

About 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 59320401) has the molecular formula C22H10F4N6 and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID59320401
Molecular FormulaC22H10F4N6
Molecular Weight434.36 g/mol
Exact Mass434.09
IUPAC Name3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3nnc(C(F)(F)c4c(F)cc5ncccc5c4F)n3n2)c1
InChIInChI=1S/C22H10F4N6/c23-15-10-17-14(5-2-8-28-17)20(24)19(15)22(25,26)21-30-29-18-7-6-16(31-32(18)21)13-4-1-3-12(9-13)11-27/h1-10H
InChIKeyPKISSPFSJGSUKR-UHFFFAOYSA-N
XLogP4.63
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 59320401) is 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3nnc(C(F)(F)c4c(F)cc5ncccc5c4F)n3n2)c1.
What is the InChIKey of 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is PKISSPFSJGSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4N6/c23-15-10-17-14(5-2-8-28-17)20(24)19(15)22(25,26)21-30-29-18-7-6-16(31-32(18)21)13-4-1-3-12(9-13)11-27/h1-10H.
What are the key properties of 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 434.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5,7-difluoroquinolin-6-yl)-difluoromethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 59320401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).