(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C20H22N6O3S — CID 154854172

IUPAC(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nnc2ccc(N3CC4CN(C(=O)c5ccccc5S(C)(=O)=O)CC4C3)nn12
InChIInChI=1S/C20H22N6O3S/c1-13-21-22-18-7-8-19(23-26(13)18)24-9-14-11-25(12-15(14)10-24)20(27)16-5-3-4-6-17(16)30(2,28)29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyNNMREXKXXRVORG-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.04
Rot. Bonds3

About (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 154854172) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID154854172
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1nnc2ccc(N3CC4CN(C(=O)c5ccccc5S(C)(=O)=O)CC4C3)nn12
InChIInChI=1S/C20H22N6O3S/c1-13-21-22-18-7-8-19(23-26(13)18)24-9-14-11-25(12-15(14)10-24)20(27)16-5-3-4-6-17(16)30(2,28)29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyNNMREXKXXRVORG-UHFFFAOYSA-N
XLogP1.04
TPSA100.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 154854172) is (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1nnc2ccc(N3CC4CN(C(=O)c5ccccc5S(C)(=O)=O)CC4C3)nn12.
What is the InChIKey of (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is NNMREXKXXRVORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-13-21-22-18-7-8-19(23-26(13)18)24-9-14-11-25(12-15(14)10-24)20(27)16-5-3-4-6-17(16)30(2,28)29/h3-8,14-15H,9-12H2,1-2H3.
What are the key properties of (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 426.50 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 154854172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).