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

C18H15FN4O2S — CID 67084157

IUPAC3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H15FN4O2S/c1-21-11-14-9-17(16-6-3-7-22-18(16)19)23(12-14)26(24,25)15-5-2-4-13(8-15)10-20/h2-9,12,21H,11H2,1H3
InChIKeyNZTLCNHMKJUVOB-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.52
Rot. Bonds5

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

3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile (PubChem CID 67084157) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
PubChem CID67084157
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H15FN4O2S/c1-21-11-14-9-17(16-6-3-7-22-18(16)19)23(12-14)26(24,25)15-5-2-4-13(8-15)10-20/h2-9,12,21H,11H2,1H3
InChIKeyNZTLCNHMKJUVOB-UHFFFAOYSA-N
XLogP2.52
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.52
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-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile (CID 67084157) is 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
The InChIKey is NZTLCNHMKJUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-21-11-14-9-17(16-6-3-7-22-18(16)19)23(12-14)26(24,25)15-5-2-4-13(8-15)10-20/h2-9,12,21H,11H2,1H3.
What are the key properties of 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile?
3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile has a molecular weight of 370.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 67084157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).