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

C20H13F3N6 — CID 69456290

IUPAC3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile
SMILESCc1cccnc1-c1cnn2c(Nc3ccc(C(F)(F)F)cc3)nc(C#N)c2c1
InChIInChI=1S/C20H13F3N6/c1-12-3-2-8-25-18(12)13-9-17-16(10-24)28-19(29(17)26-11-13)27-15-6-4-14(5-7-15)20(21,22)23/h2-9,11H,1H3,(H,27,28)
InChIKeyKTSPBURQHIEJMX-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.73
Rot. Bonds3

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

3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile (PubChem CID 69456290) has the molecular formula C20H13F3N6 and a molecular weight of 394.36 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile
PubChem CID69456290
Molecular FormulaC20H13F3N6
Molecular Weight394.36 g/mol
Exact Mass394.12
IUPAC Name3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile
SMILESCc1cccnc1-c1cnn2c(Nc3ccc(C(F)(F)F)cc3)nc(C#N)c2c1
InChIInChI=1S/C20H13F3N6/c1-12-3-2-8-25-18(12)13-9-17-16(10-24)28-19(29(17)26-11-13)27-15-6-4-14(5-7-15)20(21,22)23/h2-9,11H,1H3,(H,27,28)
InChIKeyKTSPBURQHIEJMX-UHFFFAOYSA-N
XLogP4.73
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-(trifluoromethyl)anilino]-3-[3-(trifluoromethyl)-2-pyridinyl]imidazo[1,5-b]pyridazine-5-carbonitrile
CID 87839886
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
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 58665873
7-(3-methyl-2-pyridinyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 174480008
4-quinolin-7-yl-6-[4-(trifluoromethyl)anilino]pyrimidine-2-carbonitrile
CID 11188481
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495144
6-methyl-N-[4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 129133333
[(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 58665862
3-(3-methyl-2-pyridinyl)-N-[3-(3-methyl-2-pyridinyl)phenyl]aniline
CID 90070817
3-amino-6-[4-(trifluoromethyl)anilino]pyridine-2-carbonitrile
CID 103467409
6-(2-methyl-4-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094690

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile (CID 69456290) is 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile is Cc1cccnc1-c1cnn2c(Nc3ccc(C(F)(F)F)cc3)nc(C#N)c2c1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile?
The InChIKey is KTSPBURQHIEJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6/c1-12-3-2-8-25-18(12)13-9-17-16(10-24)28-19(29(17)26-11-13)27-15-6-4-14(5-7-15)20(21,22)23/h2-9,11H,1H3,(H,27,28).
What are the key properties of 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile?
3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile has a molecular weight of 394.36 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-7-[4-(trifluoromethyl)anilino]imidazo[1,5-b]pyridazine-5-carbonitrile is sourced from PubChem (CID 69456290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).