[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C19H21FN2OS — CID 90615978

IUPAC[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C19H21FN2OS/c1-24-17-9-15-6-7-16(10-17)22(15)19(23)18-8-13(11-21-18)12-2-4-14(20)5-3-12/h2-5,8,11,15-17,21H,6-7,9-10H2,1H3
InChIKeyHWBMWBFFVDSDLI-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.32
Rot. Bonds3

About [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90615978) has the molecular formula C19H21FN2OS and a molecular weight of 344.45 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90615978
Molecular FormulaC19H21FN2OS
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C19H21FN2OS/c1-24-17-9-15-6-7-16(10-17)22(15)19(23)18-8-13(11-21-18)12-2-4-14(20)5-3-12/h2-5,8,11,15-17,21H,6-7,9-10H2,1H3
InChIKeyHWBMWBFFVDSDLI-UHFFFAOYSA-N
XLogP4.32
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90615978) is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is CSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccc(F)cc2)c[nH]1.
What is the InChIKey of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is HWBMWBFFVDSDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c1-24-17-9-15-6-7-16(10-17)22(15)19(23)18-8-13(11-21-18)12-2-4-14(20)5-3-12/h2-5,8,11,15-17,21H,6-7,9-10H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 344.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90615978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).