5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

C32H23BrF6N10O2S — CID 87536756

IUPAC5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.Nc1ncc(-c2ccc3ncc(Br)n3n2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N5O2S.C12H7BrF3N5/c1-2-31(29,30)14-5-3-12(4-6-14)17-11-25-18-8-7-16(27-28(17)18)13-9-15(20(21,22)23)19(24)26-10-13;13-9-5-18-10-2-1-8(20-21(9)10)6-3-7(12(14,15)16)11(17)19-4-6/h3-11H,2H2,1H3,(H2,24,26);1-5H,(H2,17,19)
InChIKeyYNBOKFGUAZZJNX-UHFFFAOYSA-N
MW805.56 g/mol
LogP7.01
Rot. Bonds5

About 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 87536756) has the molecular formula C32H23BrF6N10O2S and a molecular weight of 805.56 g/mol. Its IUPAC name is 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID87536756
Molecular FormulaC32H23BrF6N10O2S
Molecular Weight805.56 g/mol
Exact Mass804.08
IUPAC Name5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.Nc1ncc(-c2ccc3ncc(Br)n3n2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N5O2S.C12H7BrF3N5/c1-2-31(29,30)14-5-3-12(4-6-14)17-11-25-18-8-7-16(27-28(17)18)13-9-15(20(21,22)23)19(24)26-10-13;13-9-5-18-10-2-1-8(20-21(9)10)6-3-7(12(14,15)16)11(17)19-4-6/h3-11H,2H2,1H3,(H2,24,26);1-5H,(H2,17,19)
InChIKeyYNBOKFGUAZZJNX-UHFFFAOYSA-N
XLogP7.01
TPSA172.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.56
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 87536756) is 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is CCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.Nc1ncc(-c2ccc3ncc(Br)n3n2)cc1C(F)(F)F.
What is the InChIKey of 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YNBOKFGUAZZJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S.C12H7BrF3N5/c1-2-31(29,30)14-5-3-12(4-6-14)17-11-25-18-8-7-16(27-28(17)18)13-9-15(20(21,22)23)19(24)26-10-13;13-9-5-18-10-2-1-8(20-21(9)10)6-3-7(12(14,15)16)11(17)19-4-6/h3-11H,2H2,1H3,(H2,24,26);1-5H,(H2,17,19).
What are the key properties of 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 805.56 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[3-(4-ethylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 87536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).