5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H21F3N4O2S — CID 146080505

IUPAC5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(N1CCCC1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C16H21F3N4O2S/c17-16(18,19)14-3-4-15(20-7-14)21-8-12-10-23(11-13(12)9-21)26(24,25)22-5-1-2-6-22/h3-4,7,12-13H,1-2,5-6,8-11H2
InChIKeyHYDFGCJDJFGNRL-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.81
Rot. Bonds3

About 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 146080505) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID146080505
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Name5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(N1CCCC1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C16H21F3N4O2S/c17-16(18,19)14-3-4-15(20-7-14)21-8-12-10-23(11-13(12)9-21)26(24,25)22-5-1-2-6-22/h3-4,7,12-13H,1-2,5-6,8-11H2
InChIKeyHYDFGCJDJFGNRL-UHFFFAOYSA-N
XLogP1.81
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 146080505) is 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(N1CCCC1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1.
What is the InChIKey of 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HYDFGCJDJFGNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2S/c17-16(18,19)14-3-4-15(20-7-14)21-8-12-10-23(11-13(12)9-21)26(24,25)22-5-1-2-6-22/h3-4,7,12-13H,1-2,5-6,8-11H2.
What are the key properties of 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 390.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylsulfonyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 146080505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).