2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H17BrFN3O2S — CID 163353476

IUPAC2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1F)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C17H17BrFN3O2S/c18-14-5-6-17(20-7-14)21-8-12-10-22(11-13(12)9-21)25(23,24)16-4-2-1-3-15(16)19/h1-7,12-13H,8-11H2
InChIKeyFJQFOMRWEHCPCS-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.74
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163353476) has the molecular formula C17H17BrFN3O2S and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163353476
Molecular FormulaC17H17BrFN3O2S
Molecular Weight426.31 g/mol
Exact Mass425.02
IUPAC Name2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1F)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C17H17BrFN3O2S/c18-14-5-6-17(20-7-14)21-8-12-10-22(11-13(12)9-21)25(23,24)16-4-2-1-3-15(16)19/h1-7,12-13H,8-11H2
InChIKeyFJQFOMRWEHCPCS-UHFFFAOYSA-N
XLogP2.74
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163353476) is 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccccc1F)N1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FJQFOMRWEHCPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2S/c18-14-5-6-17(20-7-14)21-8-12-10-22(11-13(12)9-21)25(23,24)16-4-2-1-3-15(16)19/h1-7,12-13H,8-11H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 426.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-(2-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163353476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).