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

C21H17F3N6O2 — CID 157034445

IUPAC5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3CCC(c4cccc(C(F)(F)F)c4)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)14-3-1-2-12(8-14)13-4-6-29(11-13)17-9-16(28-30-7-5-25-18(17)30)15-10-26-20(32)27-19(15)31/h1-3,5,7-10,13H,4,6,11H2,(H2,26,27,31,32)
InChIKeyVATHURKHBUDSAB-UHFFFAOYSA-N
MW442.40 g/mol
LogP2.79
Rot. Bonds3

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

5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157034445) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157034445
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3CCC(c4cccc(C(F)(F)F)c4)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)14-3-1-2-12(8-14)13-4-6-29(11-13)17-9-16(28-30-7-5-25-18(17)30)15-10-26-20(32)27-19(15)31/h1-3,5,7-10,13H,4,6,11H2,(H2,26,27,31,32)
InChIKeyVATHURKHBUDSAB-UHFFFAOYSA-N
XLogP2.79
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157034445) is 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(N3CCC(c4cccc(C(F)(F)F)c4)C3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is VATHURKHBUDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c22-21(23,24)14-3-1-2-12(8-14)13-4-6-29(11-13)17-9-16(28-30-7-5-25-18(17)30)15-10-26-20(32)27-19(15)31/h1-3,5,7-10,13H,4,6,11H2,(H2,26,27,31,32).
What are the key properties of 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 442.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157034445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).