1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride

C17H17Cl2F2N3O2S — CID 66925105

IUPAC1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl
InChIInChI=1S/C17H15F2N3O2S.2ClH/c1-20-9-12-7-17(15-5-4-13(18)8-16(15)19)22(11-12)25(23,24)14-3-2-6-21-10-14;;/h2-8,10-11,20H,9H2,1H3;2*1H
InChIKeyRZBBFBSVKWBGNB-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.63
Rot. Bonds5

About 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride

1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride (PubChem CID 66925105) has the molecular formula C17H17Cl2F2N3O2S and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
PubChem CID66925105
Molecular FormulaC17H17Cl2F2N3O2S
Molecular Weight436.31 g/mol
Exact Mass435.04
IUPAC Name1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
SMILESCNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl
InChIInChI=1S/C17H15F2N3O2S.2ClH/c1-20-9-12-7-17(15-5-4-13(18)8-16(15)19)22(11-12)25(23,24)14-3-2-6-21-10-14;;/h2-8,10-11,20H,9H2,1H3;2*1H
InChIKeyRZBBFBSVKWBGNB-UHFFFAOYSA-N
XLogP3.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 171614438
N-methyl-1-(1-pyridin-3-ylsulfonyl-5-thiophen-2-ylpyrrol-3-yl)methanamine
CID 66974732
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
CID 171614405
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The IUPAC name of 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride (CID 66925105) is 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The canonical SMILES for 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride is CNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl.
What is the InChIKey of 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
The InChIKey is RZBBFBSVKWBGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S.2ClH/c1-20-9-12-7-17(15-5-4-13(18)8-16(15)19)22(11-12)25(23,24)14-3-2-6-21-10-14;;/h2-8,10-11,20H,9H2,1H3;2*1H.
What are the key properties of 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride?
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride has a molecular weight of 436.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 66925105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).