5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H23F6N3O6S — CID 171686094

IUPAC5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2CN(Cc3ccccn3)CC2C1
InChIInChI=1S/C15H21N3O2S.2C2HF3O2/c19-21(20,15-4-5-15)18-9-12-7-17(8-13(12)10-18)11-14-3-1-2-6-16-14;2*3-2(4,5)1(6)7/h1-3,6,12-13,15H,4-5,7-11H2;2*(H,6,7)
InChIKeyBXMWNULAWZPXNW-UHFFFAOYSA-N
MW535.46 g/mol
LogP2.20
Rot. Bonds4

About 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686094) has the molecular formula C19H23F6N3O6S and a molecular weight of 535.46 g/mol. Its IUPAC name is 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686094
Molecular FormulaC19H23F6N3O6S
Molecular Weight535.46 g/mol
Exact Mass535.12
IUPAC Name5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2CN(Cc3ccccn3)CC2C1
InChIInChI=1S/C15H21N3O2S.2C2HF3O2/c19-21(20,15-4-5-15)18-9-12-7-17(8-13(12)10-18)11-14-3-1-2-6-16-14;2*3-2(4,5)1(6)7/h1-3,6,12-13,15H,4-5,7-11H2;2*(H,6,7)
InChIKeyBXMWNULAWZPXNW-UHFFFAOYSA-N
XLogP2.20
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826919
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155853613
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
(1-cyclopropylsulfonylazetidin-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90513536
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171696584
[(3aR,7R,7aR)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 171694521

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 171686094) is 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2CN(Cc3ccccn3)CC2C1.
What is the InChIKey of 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BXMWNULAWZPXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.2C2HF3O2/c19-21(20,15-4-5-15)18-9-12-7-17(8-13(12)10-18)11-14-3-1-2-6-16-14;2*3-2(4,5)1(6)7/h1-3,6,12-13,15H,4-5,7-11H2;2*(H,6,7).
What are the key properties of 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).