1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

C20H20FN3O2S — CID 174553607

IUPAC1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)CC=Cc2cccnc2)c1
InChIInChI=1S/C20H20FN3O2S/c1-22-13-17-11-20(18-7-2-8-19(21)12-18)24(15-17)27(25,26)10-4-6-16-5-3-9-23-14-16/h2-9,11-12,14-15,22H,10,13H2,1H3
InChIKeyXRWAQXVSFXBAPR-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.30
Rot. Bonds7

About 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 174553607) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID174553607
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)CC=Cc2cccnc2)c1
InChIInChI=1S/C20H20FN3O2S/c1-22-13-17-11-20(18-7-2-8-19(21)12-18)24(15-17)27(25,26)10-4-6-16-5-3-9-23-14-16/h2-9,11-12,14-15,22H,10,13H2,1H3
InChIKeyXRWAQXVSFXBAPR-UHFFFAOYSA-N
XLogP3.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 174553727
1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 174553717
1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 174568272
tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 174568374
5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrole-3-carbaldehyde
CID 174568427
N-methyl-5-(3-methyl-2-pyridinyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-amine
CID 174553681
N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
CID 66925158
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (CID 174553607) is 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)CC=Cc2cccnc2)c1.
What is the InChIKey of 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is XRWAQXVSFXBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-22-13-17-11-20(18-7-2-8-19(21)12-18)24(15-17)27(25,26)10-4-6-16-5-3-9-23-14-16/h2-9,11-12,14-15,22H,10,13H2,1H3.
What are the key properties of 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 174553607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).