4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one

C19H23BrFN3O3S — CID 143564121

IUPAC4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one
SMILESCc1c(Nc2ccc(Br)cc2F)c(NSC2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23BrFN3O3S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-28-19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3
InChIKeyOEILNSFRUVCYLJ-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.67
Rot. Bonds8

About 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one

4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one (PubChem CID 143564121) has the molecular formula C19H23BrFN3O3S and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one
PubChem CID143564121
Molecular FormulaC19H23BrFN3O3S
Molecular Weight472.38 g/mol
Exact Mass471.06
IUPAC Name4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one
SMILESCc1c(Nc2ccc(Br)cc2F)c(NSC2(CC(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C19H23BrFN3O3S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-28-19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3
InChIKeyOEILNSFRUVCYLJ-UHFFFAOYSA-N
XLogP3.67
TPSA86.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one (CID 143564121) is 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one is Cc1c(Nc2ccc(Br)cc2F)c(NSC2(CC(O)CO)CC2)cn(C)c1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one?
The InChIKey is OEILNSFRUVCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O3S/c1-11-17(22-15-4-3-12(20)7-14(15)21)16(9-24(2)18(11)27)23-28-19(5-6-19)8-13(26)10-25/h3-4,7,9,13,22-23,25-26H,5-6,8,10H2,1-2H3.
What are the key properties of 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one?
4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one has a molecular weight of 472.38 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-5-[[1-(2,3-dihydroxypropyl)cyclopropyl]sulfanylamino]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 143564121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).