1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione

C20H14F5N7O4 — CID 167436260

IUPAC1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(-c2cc(N3CC(Oc4ccc(OC(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C20H14F5N7O4/c21-19(22)10-30(9-13(19)35-16-2-1-11(8-27-16)36-20(23,24)25)12-7-14(29-32-6-4-26-17(12)32)31-5-3-15(33)28-18(31)34/h1-8,13H,9-10H2,(H,28,33,34)
InChIKeySZAIYMNZLNMUGC-UHFFFAOYSA-N
MW511.37 g/mol
LogP1.76
Rot. Bonds5

About 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione

1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione (PubChem CID 167436260) has the molecular formula C20H14F5N7O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione
PubChem CID167436260
Molecular FormulaC20H14F5N7O4
Molecular Weight511.37 g/mol
Exact Mass511.10
IUPAC Name1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(-c2cc(N3CC(Oc4ccc(OC(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C20H14F5N7O4/c21-19(22)10-30(9-13(19)35-16-2-1-11(8-27-16)36-20(23,24)25)12-7-14(29-32-6-4-26-17(12)32)31-5-3-15(33)28-18(31)34/h1-8,13H,9-10H2,(H,28,33,34)
InChIKeySZAIYMNZLNMUGC-UHFFFAOYSA-N
XLogP1.76
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione (CID 167436260) is 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione is O=c1ccn(-c2cc(N3CC(Oc4ccc(OC(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione?
The InChIKey is SZAIYMNZLNMUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N7O4/c21-19(22)10-30(9-13(19)35-16-2-1-11(8-27-16)36-20(23,24)25)12-7-14(29-32-6-4-26-17(12)32)31-5-3-15(33)28-18(31)34/h1-8,13H,9-10H2,(H,28,33,34).
What are the key properties of 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione?
1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione has a molecular weight of 511.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 167436260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).