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

C21H18F4N6O2 — CID 171368503

IUPAC5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C21H18F4N6O2/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/h1-4,7,9,12,14H,5-6,8,10H2,(H2,27,28,32,33)
InChIKeyNUFUHMLRRCXKPV-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.80
Rot. Bonds3

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

5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368503) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368503
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)C(=O)N1
InChIInChI=1S/C21H18F4N6O2/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/h1-4,7,9,12,14H,5-6,8,10H2,(H2,27,28,32,33)
InChIKeyNUFUHMLRRCXKPV-UHFFFAOYSA-N
XLogP2.80
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368677
5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368747
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
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 151997556
5-[8-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368442
5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034445
5-[8-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368321
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
5-[8-[(1S,2S)-2-(2,3,4-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368686
5-[8-[(1S,2S)-2-[1-(1,1,1-trifluoropropan-2-yl)indazol-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368828

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 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) is 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)c3ncc(F)n3n2)C(=O)N1.
What is the InChIKey of 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NUFUHMLRRCXKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/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/h1-4,7,9,12,14H,5-6,8,10H2,(H2,27,28,32,33).
What are the key properties of 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 462.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).