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

C18H17F2N3O5S — CID 67152689

IUPAC[5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate
SMILESCNCc1cn(S(=O)(=O)c2ccc(COC(C)=O)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C18H17F2N3O5S/c1-11(24)27-10-13-5-6-15(28-13)29(25,26)23-9-12(8-21-2)16(19)17(23)14-4-3-7-22-18(14)20/h3-7,9,21H,8,10H2,1-2H3
InChIKeyNGGCFFYTIXLVRV-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.44
Rot. Bonds7

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

[5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate (PubChem CID 67152689) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate
PubChem CID67152689
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name[5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate
SMILESCNCc1cn(S(=O)(=O)c2ccc(COC(C)=O)o2)c(-c2cccnc2F)c1F
InChIInChI=1S/C18H17F2N3O5S/c1-11(24)27-10-13-5-6-15(28-13)29(25,26)23-9-12(8-21-2)16(19)17(23)14-4-3-7-22-18(14)20/h3-7,9,21H,8,10H2,1-2H3
InChIKeyNGGCFFYTIXLVRV-UHFFFAOYSA-N
XLogP2.44
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-yl]methyl acetate?
The IUPAC name of [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate (CID 67152689) is [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate.
What is the SMILES notation for [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate?
The canonical SMILES for [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate is CNCc1cn(S(=O)(=O)c2ccc(COC(C)=O)o2)c(-c2cccnc2F)c1F.
What is the InChIKey of [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate?
The InChIKey is NGGCFFYTIXLVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-11(24)27-10-13-5-6-15(28-13)29(25,26)23-9-12(8-21-2)16(19)17(23)14-4-3-7-22-18(14)20/h3-7,9,21H,8,10H2,1-2H3.
What are the key properties of [5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate?
[5-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylfuran-2-yl]methyl acetate has a molecular weight of 425.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-yl]methyl acetate is sourced from PubChem (CID 67152689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).