ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C23H22F4N6O2 — CID 157033492

IUPACethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCC.O=c1[nH]cc(-c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)c(=O)[nH]1
InChIInChI=1S/C21H16F4N6O2.C2H6/c22-17-9-26-18-16(7-15(29-31(17)18)14-8-27-20(33)28-19(14)32)30-6-5-12(10-30)11-1-3-13(4-2-11)21(23,24)25;1-2/h1-4,7-9,12H,5-6,10H2,(H2,27,28,32,33);1-2H3
InChIKeyOMCLGZOBXIOWOF-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.95
Rot. Bonds3

About ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033492) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157033492
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Nameethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCC.O=c1[nH]cc(-c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)c(=O)[nH]1
InChIInChI=1S/C21H16F4N6O2.C2H6/c22-17-9-26-18-16(7-15(29-31(17)18)14-8-27-20(33)28-19(14)32)30-6-5-12(10-30)11-1-3-13(4-2-11)21(23,24)25;1-2/h1-4,7-9,12H,5-6,10H2,(H2,27,28,32,33);1-2H3
InChIKeyOMCLGZOBXIOWOF-UHFFFAOYSA-N
XLogP3.95
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-fluoro-8-[(3R)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione;hydrofluoride
CID 157034236
5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368503
5-[8-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 174188354
5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034445
[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] carbamate
CID 168861798
4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile
CID 157034255
5-(8-cyclopropyl-3-fluoroimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;ethane;3-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 157032829
5-[3-fluoro-8-[(1S,2S)-2-[4-(trifluoromethyl)quinolin-7-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 167340219
4-[(1R,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2-fluorobenzonitrile
CID 174040149
5-[6-methyl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 165128795
1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 155764118
3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline
CID 150929669

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033492) is ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is CC.O=c1[nH]cc(-c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)c(=O)[nH]1.
What is the InChIKey of ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is OMCLGZOBXIOWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2.C2H6/c22-17-9-26-18-16(7-15(29-31(17)18)14-8-27-20(33)28-19(14)32)30-6-5-12(10-30)11-1-3-13(4-2-11)21(23,24)25;1-2/h1-4,7-9,12H,5-6,10H2,(H2,27,28,32,33);1-2H3.
What are the key properties of ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 490.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).