4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine

C22H19FN2OS — CID 67488077

IUPAC4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine
SMILESCS(=O)c1ccc(C2CC(c3ccncc3)=C(c3ccc(F)cc3)N2)cc1
InChIInChI=1S/C22H19FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-13,21,25H,14H2,1H3
InChIKeyBFJBCDRGCANXJH-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.56
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine

4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine (PubChem CID 67488077) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine
PubChem CID67488077
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine
SMILESCS(=O)c1ccc(C2CC(c3ccncc3)=C(c3ccc(F)cc3)N2)cc1
InChIInChI=1S/C22H19FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-13,21,25H,14H2,1H3
InChIKeyBFJBCDRGCANXJH-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine (CID 67488077) is 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine is CS(=O)c1ccc(C2CC(c3ccncc3)=C(c3ccc(F)cc3)N2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine?
The InChIKey is BFJBCDRGCANXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c1-27(26)19-8-4-16(5-9-19)21-14-20(15-10-12-24-13-11-15)22(25-21)17-2-6-18(23)7-3-17/h2-13,21,25H,14H2,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine?
4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine has a molecular weight of 378.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrol-4-yl]pyridine is sourced from PubChem (CID 67488077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).