6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile

C15H17F3N4O2S — CID 154831227

IUPAC6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CCN(S(=O)(=O)CCC(F)(F)F)C3C2)nc1
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)4-6-25(23,24)22-5-3-12-9-21(10-13(12)22)14-2-1-11(7-19)8-20-14/h1-2,8,12-13H,3-6,9-10H2
InChIKeyPETGRFQVDBRMNW-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.75
Rot. Bonds4

About 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile

6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile (PubChem CID 154831227) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
PubChem CID154831227
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CCN(S(=O)(=O)CCC(F)(F)F)C3C2)nc1
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)4-6-25(23,24)22-5-3-12-9-21(10-13(12)22)14-2-1-11(7-19)8-20-14/h1-2,8,12-13H,3-6,9-10H2
InChIKeyPETGRFQVDBRMNW-UHFFFAOYSA-N
XLogP1.75
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile (CID 154831227) is 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3CCN(S(=O)(=O)CCC(F)(F)F)C3C2)nc1.
What is the InChIKey of 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The InChIKey is PETGRFQVDBRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c16-15(17,18)4-6-25(23,24)22-5-3-12-9-21(10-13(12)22)14-2-1-11(7-19)8-20-14/h1-2,8,12-13H,3-6,9-10H2.
What are the key properties of 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,3,3-trifluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154831227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).