1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C20H19F3N2OS — CID 155070373

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESC#Cc1c(C(F)(F)F)cc(C)nc1SCC(=O)c1cc(C)n(CC=C)c1C
InChIInChI=1S/C20H19F3N2OS/c1-6-8-25-13(4)10-16(14(25)5)18(26)11-27-19-15(7-2)17(20(21,22)23)9-12(3)24-19/h2,6,9-10H,1,8,11H2,3-5H3
InChIKeySNLRKUROGORUGB-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.97
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 155070373) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID155070373
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESC#Cc1c(C(F)(F)F)cc(C)nc1SCC(=O)c1cc(C)n(CC=C)c1C
InChIInChI=1S/C20H19F3N2OS/c1-6-8-25-13(4)10-16(14(25)5)18(26)11-27-19-15(7-2)17(20(21,22)23)9-12(3)24-19/h2,6,9-10H,1,8,11H2,3-5H3
InChIKeySNLRKUROGORUGB-UHFFFAOYSA-N
XLogP4.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 155070373) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is C#Cc1c(C(F)(F)F)cc(C)nc1SCC(=O)c1cc(C)n(CC=C)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is SNLRKUROGORUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-6-8-25-13(4)10-16(14(25)5)18(26)11-27-19-15(7-2)17(20(21,22)23)9-12(3)24-19/h2,6,9-10H,1,8,11H2,3-5H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 392.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 155070373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).