5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C20H18F2N6O2 — CID 171368579

IUPAC5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(c4ccccc4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H18F2N6O2/c21-20(22)11-27(10-14(20)12-4-2-1-3-5-12)16-8-15(26-28-7-6-23-17(16)28)13-9-24-19(30)25-18(13)29/h1-8,13-14H,9-11H2,(H2,24,25,29,30)
InChIKeyRBIBMPRMQQOKRG-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.89
Rot. Bonds3

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

5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368579) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368579
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3CC(c4ccccc4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H18F2N6O2/c21-20(22)11-27(10-14(20)12-4-2-1-3-5-12)16-8-15(26-28-7-6-23-17(16)28)13-9-24-19(30)25-18(13)29/h1-8,13-14H,9-11H2,(H2,24,25,29,30)
InChIKeyRBIBMPRMQQOKRG-UHFFFAOYSA-N
XLogP1.89
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.89
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-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368579) is 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC(c4ccccc4)C(F)(F)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is RBIBMPRMQQOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c21-20(22)11-27(10-14(20)12-4-2-1-3-5-12)16-8-15(26-28-7-6-23-17(16)28)13-9-24-19(30)25-18(13)29/h1-8,13-14H,9-11H2,(H2,24,25,29,30).
What are the key properties of 5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-(3,3-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 412.40 g/mol, XLogP of 1.89, 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-difluoro-4-phenylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).