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

C14H11ClF4N6O2 — CID 171368677

IUPAC5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(F)(C(F)(F)F)C3)c3ncc(Cl)n3n2)C(=O)N1
InChIInChI=1S/C14H11ClF4N6O2/c15-9-3-20-10-8(24-4-13(16,5-24)14(17,18)19)1-7(23-25(9)10)6-2-21-12(27)22-11(6)26/h1,3,6H,2,4-5H2,(H2,21,22,26,27)
InChIKeyNCKVDPIJAXQAPK-UHFFFAOYSA-N
MW406.73 g/mol
LogP1.40
Rot. Bonds2

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

5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368677) has the molecular formula C14H11ClF4N6O2 and a molecular weight of 406.73 g/mol. Its IUPAC name is 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368677
Molecular FormulaC14H11ClF4N6O2
Molecular Weight406.73 g/mol
Exact Mass406.06
IUPAC Name5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(F)(C(F)(F)F)C3)c3ncc(Cl)n3n2)C(=O)N1
InChIInChI=1S/C14H11ClF4N6O2/c15-9-3-20-10-8(24-4-13(16,5-24)14(17,18)19)1-7(23-25(9)10)6-2-21-12(27)22-11(6)26/h1,3,6H,2,4-5H2,(H2,21,22,26,27)
InChIKeyNCKVDPIJAXQAPK-UHFFFAOYSA-N
XLogP1.40
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.73
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 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) is 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC(F)(C(F)(F)F)C3)c3ncc(Cl)n3n2)C(=O)N1.
What is the InChIKey of 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NCKVDPIJAXQAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N6O2/c15-9-3-20-10-8(24-4-13(16,5-24)14(17,18)19)1-7(23-25(9)10)6-2-21-12(27)22-11(6)26/h1,3,6H,2,4-5H2,(H2,21,22,26,27).
What are the key properties of 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 406.73 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-8-[3-fluoro-3-(trifluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).