1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone

C19H18FN3O3S — CID 66974707

IUPAC1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone
SMILESCNCc1cc(-c2cccc(C(C)=O)c2F)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C19H18FN3O3S/c1-13(24)16-6-3-7-17(19(16)20)18-9-14(10-21-2)12-23(18)27(25,26)15-5-4-8-22-11-15/h3-9,11-12,21H,10H2,1-2H3
InChIKeyHCWNRHLYNYUGFO-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone

1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone (PubChem CID 66974707) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone
PubChem CID66974707
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone
SMILESCNCc1cc(-c2cccc(C(C)=O)c2F)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C19H18FN3O3S/c1-13(24)16-6-3-7-17(19(16)20)18-9-14(10-21-2)12-23(18)27(25,26)15-5-4-8-22-11-15/h3-9,11-12,21H,10H2,1-2H3
InChIKeyHCWNRHLYNYUGFO-UHFFFAOYSA-N
XLogP2.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone (CID 66974707) is 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone is CNCc1cc(-c2cccc(C(C)=O)c2F)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone?
The InChIKey is HCWNRHLYNYUGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-13(24)16-6-3-7-17(19(16)20)18-9-14(10-21-2)12-23(18)27(25,26)15-5-4-8-22-11-15/h3-9,11-12,21H,10H2,1-2H3.
What are the key properties of 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone?
1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone is sourced from PubChem (CID 66974707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).