5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile

C16H12F2N4O3S — CID 67084109

IUPAC5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile
SMILESCNCc1cn(S(=O)(=O)c2ccc(C#N)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H12F2N4O3S/c1-20-8-10-9-22(26(23,24)13-5-4-11(7-19)25-13)15(14(10)17)12-3-2-6-21-16(12)18/h2-6,9,20H,8H2,1H3
InChIKeyIFMVVDGGLPQDMV-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.25
Rot. Bonds5

About 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile

5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile (PubChem CID 67084109) has the molecular formula C16H12F2N4O3S and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile.

Molecular Properties

Compound Name5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile
PubChem CID67084109
Molecular FormulaC16H12F2N4O3S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile
SMILESCNCc1cn(S(=O)(=O)c2ccc(C#N)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H12F2N4O3S/c1-20-8-10-9-22(26(23,24)13-5-4-11(7-19)25-13)15(14(10)17)12-3-2-6-21-16(12)18/h2-6,9,20H,8H2,1H3
InChIKeyIFMVVDGGLPQDMV-UHFFFAOYSA-N
XLogP2.25
TPSA100.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile?
The IUPAC name of 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile (CID 67084109) is 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile.
What is the SMILES notation for 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile?
The canonical SMILES for 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile is CNCc1cn(S(=O)(=O)c2ccc(C#N)o2)c(-c2cccnc2F)c1F.
What is the InChIKey of 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile?
The InChIKey is IFMVVDGGLPQDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3S/c1-20-8-10-9-22(26(23,24)13-5-4-11(7-19)25-13)15(14(10)17)12-3-2-6-21-16(12)18/h2-6,9,20H,8H2,1H3.
What are the key properties of 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile?
5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile has a molecular weight of 378.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-carbonitrile is sourced from PubChem (CID 67084109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).