[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone

C25H27F3N6O — CID 118880161

IUPAC[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone
SMILESO=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31/h2-3,6-9,16-18H,1,4-5,10-15H2/t17-,18+
InChIKeyHVBQMLSDRAUIAT-HDICACEKSA-N
MW484.53 g/mol
LogP3.95
Rot. Bonds3

About [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone

[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone (PubChem CID 118880161) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone
PubChem CID118880161
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone
SMILESO=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31/h2-3,6-9,16-18H,1,4-5,10-15H2/t17-,18+
InChIKeyHVBQMLSDRAUIAT-HDICACEKSA-N
XLogP3.95
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone (CID 118880161) is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone is O=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
The InChIKey is HVBQMLSDRAUIAT-HDICACEKSA-N. The full InChI is InChI=1S/C25H27F3N6O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31/h2-3,6-9,16-18H,1,4-5,10-15H2/t17-,18+.
What are the key properties of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone?
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone has a molecular weight of 484.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone is sourced from PubChem (CID 118880161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).