3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile

C22H16F2N8 — CID 59320196

IUPAC3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
SMILESCc1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CCC#N)c5)cc4c3)n2n1
InChIInChI=1S/C22H16F2N8/c1-14-3-6-20-28-29-21(32(20)30-14)22(23,24)18-4-5-19-15(10-18)9-16(11-26-19)17-12-27-31(13-17)8-2-7-25/h3-6,9-13H,2,8H2,1H3
InChIKeyRBEKHQFPXWKKLQ-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 59320196) has the molecular formula C22H16F2N8 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID59320196
Molecular FormulaC22H16F2N8
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
SMILESCc1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CCC#N)c5)cc4c3)n2n1
InChIInChI=1S/C22H16F2N8/c1-14-3-6-20-28-29-21(32(20)30-14)22(23,24)18-4-5-19-15(10-18)9-16(11-26-19)17-12-27-31(13-17)8-2-7-25/h3-6,9-13H,2,8H2,1H3
InChIKeyRBEKHQFPXWKKLQ-UHFFFAOYSA-N
XLogP3.90
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile (CID 59320196) is 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile is Cc1ccc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CCC#N)c5)cc4c3)n2n1.
What is the InChIKey of 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is RBEKHQFPXWKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N8/c1-14-3-6-20-28-29-21(32(20)30-14)22(23,24)18-4-5-19-15(10-18)9-16(11-26-19)17-12-27-31(13-17)8-2-7-25/h3-6,9-13H,2,8H2,1H3.
What are the key properties of 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 430.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 59320196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).