1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one

C21H20F2N2O2S — CID 18271019

IUPAC1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCc1cc(C(=O)C(C)Sc2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F2N2O2S/c1-13-12-18(20(26)15(3)28-19-6-4-5-11-24-19)14(2)25(13)16-7-9-17(10-8-16)27-21(22)23/h4-12,15,21H,1-3H3
InChIKeyZAVYJZCOEQXYBM-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.45
Rot. Bonds7

About 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one (PubChem CID 18271019) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one
PubChem CID18271019
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCc1cc(C(=O)C(C)Sc2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20F2N2O2S/c1-13-12-18(20(26)15(3)28-19-6-4-5-11-24-19)14(2)25(13)16-7-9-17(10-8-16)27-21(22)23/h4-12,15,21H,1-3H3
InChIKeyZAVYJZCOEQXYBM-UHFFFAOYSA-N
XLogP5.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one (CID 18271019) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one is Cc1cc(C(=O)C(C)Sc2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one?
The InChIKey is ZAVYJZCOEQXYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-13-12-18(20(26)15(3)28-19-6-4-5-11-24-19)14(2)25(13)16-7-9-17(10-8-16)27-21(22)23/h4-12,15,21H,1-3H3.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one?
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one has a molecular weight of 402.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 18271019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).