2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid

C17H18F3N3O6S — CID 139462792

IUPAC2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(C)C(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1F)C(=O)O
InChIInChI=1S/C17H18F3N3O6S/c1-8(29-3)14(17(25)26)22-30(27,28)12-7-23(2)15(13(12)20)16(24)21-9-4-5-10(18)11(19)6-9/h4-8,14,22H,1-3H3,(H,21,24)(H,25,26)
InChIKeyOIDWBTIGHMXIRK-UHFFFAOYSA-N
MW449.41 g/mol
LogP1.46
Rot. Bonds8

About 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid

2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid (PubChem CID 139462792) has the molecular formula C17H18F3N3O6S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
PubChem CID139462792
Molecular FormulaC17H18F3N3O6S
Molecular Weight449.41 g/mol
Exact Mass449.09
IUPAC Name2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(C)C(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1F)C(=O)O
InChIInChI=1S/C17H18F3N3O6S/c1-8(29-3)14(17(25)26)22-30(27,28)12-7-23(2)15(13(12)20)16(24)21-9-4-5-10(18)11(19)6-9/h4-8,14,22H,1-3H3,(H,21,24)(H,25,26)
InChIKeyOIDWBTIGHMXIRK-UHFFFAOYSA-N
XLogP1.46
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
3-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
CID 134233563
N-(3,4-difluorophenyl)-2,6-difluoro-3-(propan-2-ylsulfamoyl)benzamide
CID 90075291
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3,4-difluorophenyl)-2-methoxy-5-(3-methylbutan-2-ylsulfamoyl)benzamide
CID 118677106
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid?
The IUPAC name of 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid (CID 139462792) is 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid?
The canonical SMILES for 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid is COC(C)C(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1F)C(=O)O.
What is the InChIKey of 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid?
The InChIKey is OIDWBTIGHMXIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O6S/c1-8(29-3)14(17(25)26)22-30(27,28)12-7-23(2)15(13(12)20)16(24)21-9-4-5-10(18)11(19)6-9/h4-8,14,22H,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid?
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid has a molecular weight of 449.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 139462792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).