3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H18F2N8 — CID 59320391

IUPAC3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C)c1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1
InChIInChI=1S/C21H18F2N8/c1-29(2)19-7-6-18-26-27-20(31(18)28-19)21(22,23)16-4-5-17-13(9-16)8-14(10-24-17)15-11-25-30(3)12-15/h4-12H,1-3H3
InChIKeyMIXILFBEBWRRJS-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.28
Rot. Bonds4

About 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 59320391) has the molecular formula C21H18F2N8 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID59320391
Molecular FormulaC21H18F2N8
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Name3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(C)c1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1
InChIInChI=1S/C21H18F2N8/c1-29(2)19-7-6-18-26-27-20(31(18)28-19)21(22,23)16-4-5-17-13(9-16)8-14(10-24-17)15-11-25-30(3)12-15/h4-12H,1-3H3
InChIKeyMIXILFBEBWRRJS-UHFFFAOYSA-N
XLogP3.28
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 59320391) is 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(C)c1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1.
What is the InChIKey of 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MIXILFBEBWRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8/c1-29(2)19-7-6-18-26-27-20(31(18)28-19)21(22,23)16-4-5-17-13(9-16)8-14(10-24-17)15-11-25-30(3)12-15/h4-12H,1-3H3.
What are the key properties of 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 420.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 59320391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).