6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile

C18H12F3N7 — CID 59313968

IUPAC6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N7/c19-18(20,21)14-5-12(2-1-10(14)7-22)26-16-6-15(25-11-3-4-11)17-24-9-13(8-23)28(17)27-16/h1-2,5-6,9,11,25H,3-4H2,(H,26,27)
InChIKeyVSWAPVNEGKPJSC-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.81
Rot. Bonds4

About 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile

6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 59313968) has the molecular formula C18H12F3N7 and a molecular weight of 383.34 g/mol. Its IUPAC name is 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID59313968
Molecular FormulaC18H12F3N7
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc1C(F)(F)F
InChIInChI=1S/C18H12F3N7/c19-18(20,21)14-5-12(2-1-10(14)7-22)26-16-6-15(25-11-3-4-11)17-24-9-13(8-23)28(17)27-16/h1-2,5-6,9,11,25H,3-4H2,(H,26,27)
InChIKeyVSWAPVNEGKPJSC-UHFFFAOYSA-N
XLogP3.81
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313981
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019
6-N-[3-amino-4-(trifluoromethyl)phenyl]-8-N-cyclopropylimidazo[1,2-b]pyridazine-3,6,8-triamine
CID 89082126
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313716
2-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-1,3-thiazole-5-carbonitrile
CID 59314051
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile (CID 59313968) is 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1ccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is VSWAPVNEGKPJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7/c19-18(20,21)14-5-12(2-1-10(14)7-22)26-16-6-15(25-11-3-4-11)17-24-9-13(8-23)28(17)27-16/h1-2,5-6,9,11,25H,3-4H2,(H,26,27).
What are the key properties of 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 383.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 59313968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).