1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride

C20H22Cl2FN3O2S — CID 174568272

IUPAC1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cn(S(=O)(=O)CC=Cc2cccnc2)c(-c2ccccc2)c1F.Cl.Cl
InChIInChI=1S/C20H20FN3O2S.2ClH/c1-22-14-18-15-24(20(19(18)21)17-9-3-2-4-10-17)27(25,26)12-6-8-16-7-5-11-23-13-16;;/h2-11,13,15,22H,12,14H2,1H3;2*1H
InChIKeyPQSTWJXFPFSPEE-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride

1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride (PubChem CID 174568272) has the molecular formula C20H22Cl2FN3O2S and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride
PubChem CID174568272
Molecular FormulaC20H22Cl2FN3O2S
Molecular Weight458.39 g/mol
Exact Mass457.08
IUPAC Name1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cn(S(=O)(=O)CC=Cc2cccnc2)c(-c2ccccc2)c1F.Cl.Cl
InChIInChI=1S/C20H20FN3O2S.2ClH/c1-22-14-18-15-24(20(19(18)21)17-9-3-2-4-10-17)27(25,26)12-6-8-16-7-5-11-23-13-16;;/h2-11,13,15,22H,12,14H2,1H3;2*1H
InChIKeyPQSTWJXFPFSPEE-UHFFFAOYSA-N
XLogP4.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 174553607
1-[5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 174553727
5-(2-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrole-3-carbaldehyde
CID 174568427
1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 174553717
N-methyl-5-(3-methyl-2-pyridinyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-amine
CID 174553681
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67084257
but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67177729
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 67398610
1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 86624010
tert-butyl N-[[5-(4-fluorophenyl)-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 174568374
N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
CID 66924782

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The IUPAC name of 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride (CID 174568272) is 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The canonical SMILES for 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride is CNCc1cn(S(=O)(=O)CC=Cc2cccnc2)c(-c2ccccc2)c1F.Cl.Cl.
What is the InChIKey of 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The InChIKey is PQSTWJXFPFSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S.2ClH/c1-22-14-18-15-24(20(19(18)21)17-9-3-2-4-10-17)27(25,26)12-6-8-16-7-5-11-23-13-16;;/h2-11,13,15,22H,12,14H2,1H3;2*1H.
What are the key properties of 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride has a molecular weight of 458.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-phenyl-1-(3-pyridin-3-ylprop-2-enylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 174568272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).