2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid

C18H19BrFN3O5S — CID 57458191

IUPAC2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O
InChIInChI=1S/C18H19BrFN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25)
InChIKeyMXWULNXPZIIIRJ-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid

2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid (PubChem CID 57458191) has the molecular formula C18H19BrFN3O5S and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
PubChem CID57458191
Molecular FormulaC18H19BrFN3O5S
Molecular Weight488.34 g/mol
Exact Mass487.02
IUPAC Name2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O
InChIInChI=1S/C18H19BrFN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25)
InChIKeyMXWULNXPZIIIRJ-UHFFFAOYSA-N
XLogP3.09
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]cyclopropanesulfonamide
CID 24759449
N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 44468539
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 46916400
1-Allyl-cyclopropanesulfonic acid [7-(4-bromo-2-fluoro-phenylamino)-6-methyl-5-oxo-1,2,3,5-tetrahydro-indolizin-8-yl]-amide
CID 57950946
1-Allyl-cyclopropanesulfonic acid [7-(4-bromo-2-fluoro-phenylamino)-6-fluoro-5-oxo-1,2,3,5-tetrahydro-indolizin-8-yl]-amide
CID 57951016
Cyclopropanesulfonic acid [7-(4-bromo-2-fluoro-phenylamino)-6-methyl-5-oxo-1,2,3,5-tetrahydro-indolizin-8-yl]-amide
CID 57951027
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
CID 58990823
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 58990825
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)pyridin-3-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990830
2-(1-(N-(4-(2-Fluoro-4-iodophenylamino)-1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)sulfamoyl)cyclopropyl)acetic acid
CID 58990836
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)pyridin-3-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 58990838
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 58990842

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid (CID 57458191) is 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid is Cc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(=O)O)CC2)cn(C)c1=O.
What is the InChIKey of 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
The InChIKey is MXWULNXPZIIIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O5S/c1-10-16(21-13-4-3-11(19)7-12(13)20)14(9-23(2)17(10)26)22-29(27,28)18(5-6-18)8-15(24)25/h3-4,7,9,21-22H,5-6,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid?
2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid has a molecular weight of 488.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid is sourced from PubChem (CID 57458191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).