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

C15H15F3N6O3 — CID 171368441

IUPAC5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC[C@@H](OC(F)(F)F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C15H15F3N6O3/c16-15(17,18)27-8-1-3-23(7-8)11-5-10(22-24-4-2-19-12(11)24)9-6-20-14(26)21-13(9)25/h2,4-5,8-9H,1,3,6-7H2,(H2,20,21,25,26)/t8-,9?/m1/s1
InChIKeyMYISOPAYUDWRBA-VEDVMXKPSA-N
MW384.32 g/mol
LogP0.77
Rot. Bonds3

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

5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368441) has the molecular formula C15H15F3N6O3 and a molecular weight of 384.32 g/mol. Its IUPAC name is 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368441
Molecular FormulaC15H15F3N6O3
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC[C@@H](OC(F)(F)F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C15H15F3N6O3/c16-15(17,18)27-8-1-3-23(7-8)11-5-10(22-24-4-2-19-12(11)24)9-6-20-14(26)21-13(9)25/h2,4-5,8-9H,1,3,6-7H2,(H2,20,21,25,26)/t8-,9?/m1/s1
InChIKeyMYISOPAYUDWRBA-VEDVMXKPSA-N
XLogP0.77
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368441) is 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC[C@@H](OC(F)(F)F)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is MYISOPAYUDWRBA-VEDVMXKPSA-N. The full InChI is InChI=1S/C15H15F3N6O3/c16-15(17,18)27-8-1-3-23(7-8)11-5-10(22-24-4-2-19-12(11)24)9-6-20-14(26)21-13(9)25/h2,4-5,8-9H,1,3,6-7H2,(H2,20,21,25,26)/t8-,9?/m1/s1.
What are the key properties of 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 384.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3R)-3-(trifluoromethoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).