2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

C15H14BrF3N2OS — CID 78850908

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(Br)cn2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H14BrF3N2OS/c1-9-5-12(10(2)21(9)8-15(17,18)19)13(22)7-23-14-4-3-11(16)6-20-14/h3-6H,7-8H2,1-2H3
InChIKeyMICYTKVSTNWJFP-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.80
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone

2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (PubChem CID 78850908) has the molecular formula C15H14BrF3N2OS and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
PubChem CID78850908
Molecular FormulaC15H14BrF3N2OS
Molecular Weight407.26 g/mol
Exact Mass406.00
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(Br)cn2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H14BrF3N2OS/c1-9-5-12(10(2)21(9)8-15(17,18)19)13(22)7-23-14-4-3-11(16)6-20-14/h3-6H,7-8H2,1-2H3
InChIKeyMICYTKVSTNWJFP-UHFFFAOYSA-N
XLogP4.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 4841884
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135574691
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 2616130
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16506734
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
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9208434
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30688793
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 2614125
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone (CID 78850908) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2ccc(Br)cn2)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
The InChIKey is MICYTKVSTNWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2OS/c1-9-5-12(10(2)21(9)8-15(17,18)19)13(22)7-23-14-4-3-11(16)6-20-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone?
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone has a molecular weight of 407.26 g/mol, XLogP of 4.80, 5 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)sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 78850908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).