7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile

C20H10F6N6 — CID 87839886

IUPAC7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile
SMILESN#Cc1nc(Nc2ccc(C(F)(F)F)cc2)n2ncc(-c3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C20H10F6N6/c21-19(22,23)12-3-5-13(6-4-12)30-18-31-15(9-27)16-8-11(10-29-32(16)18)17-14(20(24,25)26)2-1-7-28-17/h1-8,10H,(H,30,31)
InChIKeyWCYOABBXUUIAGO-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.44
Rot. Bonds3

About 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile

7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile (PubChem CID 87839886) has the molecular formula C20H10F6N6 and a molecular weight of 448.33 g/mol. Its IUPAC name is 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile
PubChem CID87839886
Molecular FormulaC20H10F6N6
Molecular Weight448.33 g/mol
Exact Mass448.09
IUPAC Name7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile
SMILESN#Cc1nc(Nc2ccc(C(F)(F)F)cc2)n2ncc(-c3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C20H10F6N6/c21-19(22,23)12-3-5-13(6-4-12)30-18-31-15(9-27)16-8-11(10-29-32(16)18)17-14(20(24,25)26)2-1-7-28-17/h1-8,10H,(H,30,31)
InChIKeyWCYOABBXUUIAGO-UHFFFAOYSA-N
XLogP5.44
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile
CID 69456290
4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]amino]benzonitrile
CID 69458557
N-[4-(trifluoromethyl)phenyl]-7-[4-(trifluoromethyl)pyridazin-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
CID 87910275
4-[[2-methoxy-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
CID 174467133
2-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030297
1,1,1-trifluoro-N-[7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-2-imine
CID 90790348
5,7-dichloro-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 11653355
2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
CID 11672343
5-chloro-7-(3,3,3-trifluoro-2-methylpropyl)-6-[3-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58812713
1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate
CID 11330758
2-(1-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 87779877
2-[(3-methylpiperidin-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
CID 23537167

Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile?
The IUPAC name of 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile (CID 87839886) is 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile.
What is the SMILES notation for 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile?
The canonical SMILES for 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile is N#Cc1nc(Nc2ccc(C(F)(F)F)cc2)n2ncc(-c3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile?
The InChIKey is WCYOABBXUUIAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N6/c21-19(22,23)12-3-5-13(6-4-12)30-18-31-15(9-27)16-8-11(10-29-32(16)18)17-14(20(24,25)26)2-1-7-28-17/h1-8,10H,(H,30,31).
What are the key properties of 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile?
7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile has a molecular weight of 448.33 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile is sourced from PubChem (CID 87839886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).