3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid

C21H21F2N3O6S2 — CID 69035518

IUPAC3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCN(Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21F2N3O6S2/c1-21(2,3)32-20(29)25(4)10-12-11-26(16(15(12)22)13-6-5-8-24-18(13)23)34(30,31)14-7-9-33-17(14)19(27)28/h5-9,11H,10H2,1-4H3,(H,27,28)
InChIKeyWUFRDUJXUKQIGN-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.19
Rot. Bonds6

About 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid

3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 69035518) has the molecular formula C21H21F2N3O6S2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID69035518
Molecular FormulaC21H21F2N3O6S2
Molecular Weight513.54 g/mol
Exact Mass513.08
IUPAC Name3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCN(Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H21F2N3O6S2/c1-21(2,3)32-20(29)25(4)10-12-11-26(16(15(12)22)13-6-5-8-24-18(13)23)34(30,31)14-7-9-33-17(14)19(27)28/h5-9,11H,10H2,1-4H3,(H,27,28)
InChIKeyWUFRDUJXUKQIGN-UHFFFAOYSA-N
XLogP4.19
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.19
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 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid (CID 69035518) is 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid is CN(Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c(-c2cccnc2F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is WUFRDUJXUKQIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O6S2/c1-21(2,3)32-20(29)25(4)10-12-11-26(16(15(12)22)13-6-5-8-24-18(13)23)34(30,31)14-7-9-33-17(14)19(27)28/h5-9,11H,10H2,1-4H3,(H,27,28).
What are the key properties of 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid?
3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 513.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 69035518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).