4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine

C22H24FN3O2S — CID 155235204

IUPAC4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine
SMILESCS(=O)(=O)Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C22H24FN3O2S/c1-29(27,28)14-19-20(15-6-10-24-11-7-15)22(16-2-4-18(23)5-3-16)26-21(19)17-8-12-25-13-9-17/h2-7,10-11,17,25-26H,8-9,12-14H2,1H3
InChIKeyTWHDEDVRLQEZMS-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.89
Rot. Bonds5

About 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine

4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine (PubChem CID 155235204) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine
PubChem CID155235204
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine
SMILESCS(=O)(=O)Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C22H24FN3O2S/c1-29(27,28)14-19-20(15-6-10-24-11-7-15)22(16-2-4-18(23)5-3-16)26-21(19)17-8-12-25-13-9-17/h2-7,10-11,17,25-26H,8-9,12-14H2,1H3
InChIKeyTWHDEDVRLQEZMS-UHFFFAOYSA-N
XLogP3.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine (CID 155235204) is 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine is CS(=O)(=O)Cc1c(C2CCNCC2)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine?
The InChIKey is TWHDEDVRLQEZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-29(27,28)14-19-20(15-6-10-24-11-7-15)22(16-2-4-18(23)5-3-16)26-21(19)17-8-12-25-13-9-17/h2-7,10-11,17,25-26H,8-9,12-14H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine?
4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine has a molecular weight of 413.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine is sourced from PubChem (CID 155235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).