5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole

C24H21F2NS — CID 12979406

IUPAC5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
SMILESCSc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3C)cc2)cc1
InChIInChI=1S/C24H21F2NS/c1-15-14-22(23-20(25)4-3-5-21(23)26)27-24(15)18-8-6-16(7-9-18)17-10-12-19(28-2)13-11-17/h3-13,15,24H,14H2,1-2H3
InChIKeyQHPXKWAJXRTFRS-UHFFFAOYSA-N
MW393.50 g/mol
LogP6.92
Rot. Bonds4

About 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12979406) has the molecular formula C24H21F2NS and a molecular weight of 393.50 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12979406
Molecular FormulaC24H21F2NS
Molecular Weight393.50 g/mol
Exact Mass393.14
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
SMILESCSc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3C)cc2)cc1
InChIInChI=1S/C24H21F2NS/c1-15-14-22(23-20(25)4-3-5-21(23)26)27-24(15)18-8-6-16(7-9-18)17-10-12-19(28-2)13-11-17/h3-13,15,24H,14H2,1-2H3
InChIKeyQHPXKWAJXRTFRS-UHFFFAOYSA-N
XLogP6.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole (CID 12979406) is 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole is CSc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3C)cc2)cc1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is QHPXKWAJXRTFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NS/c1-15-14-22(23-20(25)4-3-5-21(23)26)27-24(15)18-8-6-16(7-9-18)17-10-12-19(28-2)13-11-17/h3-13,15,24H,14H2,1-2H3.
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 393.50 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12979406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).