1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane

C25H31FN2SSi — CID 86581872

IUPAC1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
SMILESCSc1ccc(-c2c(CN3CC[Si](C)(C)CC3)cc(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2SSi/c1-19-17-21(18-27-13-15-30(3,4)16-14-27)25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3
InChIKeyHOCUPFDVDRTDAM-UHFFFAOYSA-N
MW438.69 g/mol
LogP6.84
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane

1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane (PubChem CID 86581872) has the molecular formula C25H31FN2SSi and a molecular weight of 438.69 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
PubChem CID86581872
Molecular FormulaC25H31FN2SSi
Molecular Weight438.69 g/mol
Exact Mass438.20
IUPAC Name1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
SMILESCSc1ccc(-c2c(CN3CC[Si](C)(C)CC3)cc(C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H31FN2SSi/c1-19-17-21(18-27-13-15-30(3,4)16-14-27)25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3
InChIKeyHOCUPFDVDRTDAM-UHFFFAOYSA-N
XLogP6.84
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The IUPAC name of 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane (CID 86581872) is 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane is CSc1ccc(-c2c(CN3CC[Si](C)(C)CC3)cc(C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The InChIKey is HOCUPFDVDRTDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2SSi/c1-19-17-21(18-27-13-15-30(3,4)16-14-27)25(20-5-11-24(29-2)12-6-20)28(19)23-9-7-22(26)8-10-23/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane has a molecular weight of 438.69 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-5-methyl-2-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane is sourced from PubChem (CID 86581872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).