1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one

C17H17F3N2O2S — CID 42952328

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C17H17F3N2O2S/c1-8-14(10(3)23)9(2)22-15(8)16(24)11(4)25-13-6-5-12(7-21-13)17(18,19)20/h5-7,11,22H,1-4H3
InChIKeyUONLSBLIXLWNQD-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.61
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one (PubChem CID 42952328) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
PubChem CID42952328
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C17H17F3N2O2S/c1-8-14(10(3)23)9(2)22-15(8)16(24)11(4)25-13-6-5-12(7-21-13)17(18,19)20/h5-7,11,22H,1-4H3
InChIKeyUONLSBLIXLWNQD-UHFFFAOYSA-N
XLogP4.61
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one (CID 42952328) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The InChIKey is UONLSBLIXLWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-8-14(10(3)23)9(2)22-15(8)16(24)11(4)25-13-6-5-12(7-21-13)17(18,19)20/h5-7,11,22H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one has a molecular weight of 370.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one is sourced from PubChem (CID 42952328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).