1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine

C17H16FN3OS — CID 149059387

IUPAC1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)c2cccnc2)c1
InChIInChI=1S/C17H16FN3OS/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)23(22)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
InChIKeyQLLWKUREAMTUKI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.98
Rot. Bonds5

About 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 149059387) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine
PubChem CID149059387
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)c2cccnc2)c1
InChIInChI=1S/C17H16FN3OS/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)23(22)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
InChIKeyQLLWKUREAMTUKI-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine (CID 149059387) is 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)c2cccnc2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is QLLWKUREAMTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)23(22)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 329.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfinylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 149059387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).