1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole

C22H30N6O2S — CID 154883849

IUPAC1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C(C)C)CC2C1
InChIInChI=1S/C22H30N6O2S/c1-14(2)28-20-9-7-6-8-19(20)23-22(28)26-10-17-12-27(13-18(17)11-26)31(29,30)21-15(3)24-25(5)16(21)4/h6-9,14,17-18H,10-13H2,1-5H3
InChIKeyDAVKUSDAGGMONV-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.72
Rot. Bonds4

About 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole

1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole (PubChem CID 154883849) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole.

Molecular Properties

Compound Name1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
PubChem CID154883849
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C(C)C)CC2C1
InChIInChI=1S/C22H30N6O2S/c1-14(2)28-20-9-7-6-8-19(20)23-22(28)26-10-17-12-27(13-18(17)11-26)31(29,30)21-15(3)24-25(5)16(21)4/h6-9,14,17-18H,10-13H2,1-5H3
InChIKeyDAVKUSDAGGMONV-UHFFFAOYSA-N
XLogP2.72
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The IUPAC name of 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole (CID 154883849) is 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole.
What is the SMILES notation for 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The canonical SMILES for 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C(C)C)CC2C1.
What is the InChIKey of 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
The InChIKey is DAVKUSDAGGMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-14(2)28-20-9-7-6-8-19(20)23-22(28)26-10-17-12-27(13-18(17)11-26)31(29,30)21-15(3)24-25(5)16(21)4/h6-9,14,17-18H,10-13H2,1-5H3.
What are the key properties of 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole?
1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole has a molecular weight of 442.59 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole is sourced from PubChem (CID 154883849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).