8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

C18H16F6N6O2 — CID 167340310

IUPAC8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc(N3CCC(C(F)(F)F)(C(F)(F)F)C3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C18H16F6N6O2/c1-31-14-10(8-26-15(27-14)32-2)11-7-12(13-25-4-6-30(13)28-11)29-5-3-16(9-29,17(19,20)21)18(22,23)24/h4,6-8H,3,5,9H2,1-2H3
InChIKeyPHYALGREKLHIRB-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.52
Rot. Bonds4

About 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine

8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (PubChem CID 167340310) has the molecular formula C18H16F6N6O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
PubChem CID167340310
Molecular FormulaC18H16F6N6O2
Molecular Weight462.35 g/mol
Exact Mass462.12
IUPAC Name8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
SMILESCOc1ncc(-c2cc(N3CCC(C(F)(F)F)(C(F)(F)F)C3)c3nccn3n2)c(OC)n1
InChIInChI=1S/C18H16F6N6O2/c1-31-14-10(8-26-15(27-14)32-2)11-7-12(13-25-4-6-30(13)28-11)29-5-3-16(9-29,17(19,20)21)18(22,23)24/h4,6-8H,3,5,9H2,1-2H3
InChIKeyPHYALGREKLHIRB-UHFFFAOYSA-N
XLogP3.52
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033394
6-(2,4-dimethoxypyrimidin-5-yl)-8-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)imidazo[1,2-b]pyridazine
CID 157032817
8-(3-cyclopropylazetidin-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033726
8-(3-cyclobutylazetidin-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033692
6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine
CID 157033002
8-(2-azabicyclo[2.2.2]octan-2-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033540
6-(2,4-dimethoxypyrimidin-5-yl)-8-[3-(4-methoxyphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 157034854
8-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157032704
8-[(4S)-3,3-difluoro-4-[1-(2,2,2-trifluoroethyl)indazol-6-yl]oxypyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157034367
8-cyclopropyl-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine;1-methyl-2-(trifluoromethyl)benzene
CID 157032652
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[1-(trifluoromethyl)pyrazol-4-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157034073
6-(2,4-dimethoxypyrimidin-5-yl)-8-[(1S,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 157033180

Frequently Asked Questions

What is the IUPAC name of 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine (CID 167340310) is 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is COc1ncc(-c2cc(N3CCC(C(F)(F)F)(C(F)(F)F)C3)c3nccn3n2)c(OC)n1.
What is the InChIKey of 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
The InChIKey is PHYALGREKLHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N6O2/c1-31-14-10(8-26-15(27-14)32-2)11-7-12(13-25-4-6-30(13)28-11)29-5-3-16(9-29,17(19,20)21)18(22,23)24/h4,6-8H,3,5,9H2,1-2H3.
What are the key properties of 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine?
8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine has a molecular weight of 462.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 167340310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).