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

C14H17BrF3N3O2S — CID 163353376

IUPAC2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCC(F)(F)F)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C14H17BrF3N3O2S/c15-12-1-2-13(19-5-12)20-6-10-8-21(9-11(10)7-20)24(22,23)4-3-14(16,17)18/h1-2,5,10-11H,3-4,6-9H2
InChIKeyGUTJUWSPEVKBER-UHFFFAOYSA-N
MW428.27 g/mol
LogP2.49
Rot. Bonds4

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

2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163353376) has the molecular formula C14H17BrF3N3O2S and a molecular weight of 428.27 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163353376
Molecular FormulaC14H17BrF3N3O2S
Molecular Weight428.27 g/mol
Exact Mass427.02
IUPAC Name2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(CCC(F)(F)F)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C14H17BrF3N3O2S/c15-12-1-2-13(19-5-12)20-6-10-8-21(9-11(10)7-20)24(22,23)4-3-14(16,17)18/h1-2,5,10-11H,3-4,6-9H2
InChIKeyGUTJUWSPEVKBER-UHFFFAOYSA-N
XLogP2.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

1-[1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976831
(3S)-1-(5-bromo-4-methyl-2-pyridinyl)-N-methylpyrrolidine-3-sulfonamide
CID 97856545
N-(3-bromopyridin-2-yl)-2,2,2-trifluoroethanesulfonamide
CID 129188589
5-Bromo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 162745549
5-bromo-4-fluoro-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]pyridine
CID 176173159
2-[3-(Trifluoromethyl)-2-pyridinyl]-1,2-thiazolidine 1,1-dioxide
CID 177720987
N-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058083
N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058084
2-(Pyridin-2-yl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185716
2-[5-(Pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)pyridine
CID 146080505
2-{1-Methanesulfonyl-octahydropyrrolo[2,3-c]pyrrol-5-yl}-5-(trifluoromethyl)pyridine
CID 154831180
6-[1-(3,3,3-Trifluoropropanesulfonyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 154831227

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163353376) is 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(CCC(F)(F)F)N1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is GUTJUWSPEVKBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N3O2S/c15-12-1-2-13(19-5-12)20-6-10-8-21(9-11(10)7-20)24(22,23)4-3-14(16,17)18/h1-2,5,10-11H,3-4,6-9H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(5-bromo-2-pyridinyl)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 428.27 g/mol, XLogP of 2.49, 4 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-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).