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

C20H19FN6O3 — CID 171368484

IUPAC5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC[C@@H](Oc4ccc(F)cc4)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O3/c21-12-1-3-13(4-2-12)30-14-5-7-26(11-14)17-9-16(25-27-8-6-22-18(17)27)15-10-23-20(29)24-19(15)28/h1-4,6,8-9,14-15H,5,7,10-11H2,(H2,23,24,28,29)/t14-,15?/m1/s1
InChIKeyINMKRNRMLFTYHE-GICMACPYSA-N
MW410.41 g/mol
LogP1.45
Rot. Bonds4

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

5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368484) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368484
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC[C@@H](Oc4ccc(F)cc4)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O3/c21-12-1-3-13(4-2-12)30-14-5-7-26(11-14)17-9-16(25-27-8-6-22-18(17)27)15-10-23-20(29)24-19(15)28/h1-4,6,8-9,14-15H,5,7,10-11H2,(H2,23,24,28,29)/t14-,15?/m1/s1
InChIKeyINMKRNRMLFTYHE-GICMACPYSA-N
XLogP1.45
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.45
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-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368484) is 5-[8-[(3R)-3-(4-fluorophenoxy)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-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC[C@@H](Oc4ccc(F)cc4)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is INMKRNRMLFTYHE-GICMACPYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c21-12-1-3-13(4-2-12)30-14-5-7-26(11-14)17-9-16(25-27-8-6-22-18(17)27)15-10-23-20(29)24-19(15)28/h1-4,6,8-9,14-15H,5,7,10-11H2,(H2,23,24,28,29)/t14-,15?/m1/s1.
What are the key properties of 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 410.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3R)-3-(4-fluorophenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).