6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine

C22H21ClN6S — CID 46836261

IUPAC6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESCN1C[C@@H]2CN(c3ccc4nc(-c5ccc(Cl)s5)c(-c5ccncc5)n4n3)C[C@@H]2C1
InChIInChI=1S/C22H21ClN6S/c1-27-10-15-12-28(13-16(15)11-27)20-5-4-19-25-21(17-2-3-18(23)30-17)22(29(19)26-20)14-6-8-24-9-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16+
InChIKeyIVOAJQKTKKXICX-IYBDPMFKSA-N
MW436.97 g/mol
LogP4.17
Rot. Bonds3

About 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine

6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine (PubChem CID 46836261) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
PubChem CID46836261
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC Name6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESCN1C[C@@H]2CN(c3ccc4nc(-c5ccc(Cl)s5)c(-c5ccncc5)n4n3)C[C@@H]2C1
InChIInChI=1S/C22H21ClN6S/c1-27-10-15-12-28(13-16(15)11-27)20-5-4-19-25-21(17-2-3-18(23)30-17)22(29(19)26-20)14-6-8-24-9-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16+
InChIKeyIVOAJQKTKKXICX-IYBDPMFKSA-N
XLogP4.17
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine (CID 46836261) is 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine is CN1C[C@@H]2CN(c3ccc4nc(-c5ccc(Cl)s5)c(-c5ccncc5)n4n3)C[C@@H]2C1.
What is the InChIKey of 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The InChIKey is IVOAJQKTKKXICX-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-27-10-15-12-28(13-16(15)11-27)20-5-4-19-25-21(17-2-3-18(23)30-17)22(29(19)26-20)14-6-8-24-9-7-14/h2-9,15-16H,10-13H2,1H3/t15-,16+.
What are the key properties of 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine has a molecular weight of 436.97 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chlorothiophen-2-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 46836261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).