[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

C14H15F2N5O — CID 138045853

IUPAC[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)N1CCN2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C14H15F2N5O/c15-14(16)6-10-8-19(4-5-20(10)9-14)13(22)11-7-17-12-2-1-3-18-21(11)12/h1-3,7,10H,4-6,8-9H2/t10-/m0/s1
InChIKeySFHHCDBWRVOWJE-JTQLQIEISA-N
MW307.30 g/mol
LogP0.89
Rot. Bonds1

About [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 138045853) has the molecular formula C14H15F2N5O and a molecular weight of 307.30 g/mol. Its IUPAC name is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID138045853
Molecular FormulaC14H15F2N5O
Molecular Weight307.30 g/mol
Exact Mass307.12
IUPAC Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)N1CCN2CC(F)(F)C[C@H]2C1
InChIInChI=1S/C14H15F2N5O/c15-14(16)6-10-8-19(4-5-20(10)9-14)13(22)11-7-17-12-2-1-3-18-21(11)12/h1-3,7,10H,4-6,8-9H2/t10-/m0/s1
InChIKeySFHHCDBWRVOWJE-JTQLQIEISA-N
XLogP0.89
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 138045853) is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is O=C(c1cnc2cccnn12)N1CCN2CC(F)(F)C[C@H]2C1.
What is the InChIKey of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is SFHHCDBWRVOWJE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2N5O/c15-14(16)6-10-8-19(4-5-20(10)9-14)13(22)11-7-17-12-2-1-3-18-21(11)12/h1-3,7,10H,4-6,8-9H2/t10-/m0/s1.
What are the key properties of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 307.30 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 138045853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).