1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C16H18F3N3O2S — CID 55521509

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C16H18F3N3O2S/c1-10-8-12(11(2)22(10)6-7-24-3)13(23)9-25-15-20-5-4-14(21-15)16(17,18)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAGNHEKHTMGSUDC-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.54
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 55521509) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID55521509
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C16H18F3N3O2S/c1-10-8-12(11(2)22(10)6-7-24-3)13(23)9-25-15-20-5-4-14(21-15)16(17,18)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAGNHEKHTMGSUDC-UHFFFAOYSA-N
XLogP3.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 134026450
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 17445881
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46519093
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 46758583
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 17440315
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 17477670
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4812112
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 55521509) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is COCCn1c(C)cc(C(=O)CSc2nccc(C(F)(F)F)n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is AGNHEKHTMGSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-10-8-12(11(2)22(10)6-7-24-3)13(23)9-25-15-20-5-4-14(21-15)16(17,18)19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 373.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 55521509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).