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

C16H14F4N6O3 — CID 157033928

IUPAC5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3CC(OCC(F)F)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C16H14F4N6O3/c17-12(18)6-29-11-5-25(7-16(11,19)20)10-3-9(24-26-2-1-21-13(10)26)8-4-22-15(28)23-14(8)27/h1-4,11-12H,5-7H2,(H2,22,23,27,28)
InChIKeyUHRQKNZRVUXEHG-UHFFFAOYSA-N
MW414.32 g/mol
LogP0.88
Rot. Bonds5

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

5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033928) has the molecular formula C16H14F4N6O3 and a molecular weight of 414.32 g/mol. Its IUPAC name is 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157033928
Molecular FormulaC16H14F4N6O3
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc(N3CC(OCC(F)F)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C16H14F4N6O3/c17-12(18)6-29-11-5-25(7-16(11,19)20)10-3-9(24-26-2-1-21-13(10)26)8-4-22-15(28)23-14(8)27/h1-4,11-12H,5-7H2,(H2,22,23,27,28)
InChIKeyUHRQKNZRVUXEHG-UHFFFAOYSA-N
XLogP0.88
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033928) is 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(N3CC(OCC(F)F)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is UHRQKNZRVUXEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O3/c17-12(18)6-29-11-5-25(7-16(11,19)20)10-3-9(24-26-2-1-21-13(10)26)8-4-22-15(28)23-14(8)27/h1-4,11-12H,5-7H2,(H2,22,23,27,28).
What are the key properties of 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 414.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).