1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

C17H15Cl2F2N3O2S — CID 86624010

IUPAC1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2cccnc2Cl)c1F.Cl
InChIInChI=1S/C17H14ClF2N3O2S.ClH/c1-21-9-11-10-23(26(24,25)13-5-2-4-12(19)8-13)16(15(11)20)14-6-3-7-22-17(14)18;/h2-8,10,21H,9H2,1H3;1H
InChIKeyALAUEEWAJGIROK-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.86
Rot. Bonds5

About 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 86624010) has the molecular formula C17H15Cl2F2N3O2S and a molecular weight of 434.30 g/mol. Its IUPAC name is 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID86624010
Molecular FormulaC17H15Cl2F2N3O2S
Molecular Weight434.30 g/mol
Exact Mass433.02
IUPAC Name1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2cccnc2Cl)c1F.Cl
InChIInChI=1S/C17H14ClF2N3O2S.ClH/c1-21-9-11-10-23(26(24,25)13-5-2-4-12(19)8-13)16(15(11)20)14-6-3-7-22-17(14)18;/h2-8,10,21H,9H2,1H3;1H
InChIKeyALAUEEWAJGIROK-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
CID 86624012
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166
5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 67178858
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67084257
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 67398610
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547
1-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 87384314
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 86624010) is 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2cccnc2Cl)c1F.Cl.
What is the InChIKey of 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is ALAUEEWAJGIROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2S.ClH/c1-21-9-11-10-23(26(24,25)13-5-2-4-12(19)8-13)16(15(11)20)14-6-3-7-22-17(14)18;/h2-8,10,21H,9H2,1H3;1H.
What are the key properties of 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 434.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 86624010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).