3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile

C18H14ClFN4O2S — CID 86624012

IUPAC3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
SMILESCNCc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2Cl)c1F
InChIInChI=1S/C18H14ClFN4O2S/c1-22-10-13-11-24(17(16(13)20)15-6-3-7-23-18(15)19)27(25,26)14-5-2-4-12(8-14)9-21/h2-8,11,22H,10H2,1H3
InChIKeyZKHSRIDZPCUFMY-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.17
Rot. Bonds5

About 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile

3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile (PubChem CID 86624012) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
PubChem CID86624012
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC Name3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
SMILESCNCc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2Cl)c1F
InChIInChI=1S/C18H14ClFN4O2S/c1-22-10-13-11-24(17(16(13)20)15-6-3-7-23-18(15)19)27(25,26)14-5-2-4-12(8-14)9-21/h2-8,11,22H,10H2,1H3
InChIKeyZKHSRIDZPCUFMY-UHFFFAOYSA-N
XLogP3.17
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile (CID 86624012) is 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile is CNCc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2Cl)c1F.
What is the InChIKey of 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The InChIKey is ZKHSRIDZPCUFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c1-22-10-13-11-24(17(16(13)20)15-6-3-7-23-18(15)19)27(25,26)14-5-2-4-12(8-14)9-21/h2-8,11,22H,10H2,1H3.
What are the key properties of 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile has a molecular weight of 404.85 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 86624012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).