1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C17H15F3N4O2S — CID 30683844

IUPAC1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccncc3)o2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N4O2S/c1-10-7-13(11(2)24(10)9-17(18,19)20)14(25)8-27-16-23-22-15(26-16)12-3-5-21-6-4-12/h3-7H,8-9H2,1-2H3
InChIKeyKSQSWPCYQFEYLK-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.09
Rot. Bonds6

About 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 30683844) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID30683844
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccncc3)o2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N4O2S/c1-10-7-13(11(2)24(10)9-17(18,19)20)14(25)8-27-16-23-22-15(26-16)12-3-5-21-6-4-12/h3-7H,8-9H2,1-2H3
InChIKeyKSQSWPCYQFEYLK-UHFFFAOYSA-N
XLogP4.09
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 30683844) is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccncc3)o2)c(C)n1CC(F)(F)F.
What is the InChIKey of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is KSQSWPCYQFEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10-7-13(11(2)24(10)9-17(18,19)20)14(25)8-27-16-23-22-15(26-16)12-3-5-21-6-4-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 396.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 30683844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).