cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate

C19H18BrF2N3O6S — CID 69487927

IUPACcyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCS(=O)(=O)C(F)c1c(Nc2ccc(Br)cc2F)c(C(=O)OCC2CC2)cn(C(N)=O)c1=O
InChIInChI=1S/C19H18BrF2N3O6S/c1-32(29,30)16(22)14-15(24-13-5-4-10(20)6-12(13)21)11(7-25(17(14)26)19(23)28)18(27)31-8-9-2-3-9/h4-7,9,16,24H,2-3,8H2,1H3,(H2,23,28)
InChIKeyYCLRPVRWTFABPT-UHFFFAOYSA-N
MW534.34 g/mol
LogP3.00
Rot. Bonds7

About cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate

cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 69487927) has the molecular formula C19H18BrF2N3O6S and a molecular weight of 534.34 g/mol. Its IUPAC name is cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID69487927
Molecular FormulaC19H18BrF2N3O6S
Molecular Weight534.34 g/mol
Exact Mass533.01
IUPAC Namecyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCS(=O)(=O)C(F)c1c(Nc2ccc(Br)cc2F)c(C(=O)OCC2CC2)cn(C(N)=O)c1=O
InChIInChI=1S/C19H18BrF2N3O6S/c1-32(29,30)16(22)14-15(24-13-5-4-10(20)6-12(13)21)11(7-25(17(14)26)19(23)28)18(27)31-8-9-2-3-9/h4-7,9,16,24H,2-3,8H2,1H3,(H2,23,28)
InChIKeyYCLRPVRWTFABPT-UHFFFAOYSA-N
XLogP3.00
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

4-(4-bromo-2-fluoroanilino)-1-(cyclopropylmethylsulfonyl)-5-methyl-6-oxopyridine-3-carboxamide
CID 69488552
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11690375
cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771065
4-(4-bromo-2-fluoroanilino)-1,5-bis(methylsulfonyl)-6-oxopyridine-3-carboxamide
CID 69489340
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
CID 87855275
cyclopropylmethyl 6-(4-bromo-2-methylanilino)-2-carbamoyl-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazole-5-carboxylate
CID 66886097
4-(4-bromo-2-fluoroanilino)-N-(1-cyclopropylethyl)-5-fluoro-6-oxo-1H-pyridine-3-carboxamide
CID 69488407
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
4-(4-bromo-2-fluoroanilino)-3-fluoro-1,5-dimethylpyridin-2-one
CID 90144048
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate (CID 69487927) is cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate is CS(=O)(=O)C(F)c1c(Nc2ccc(Br)cc2F)c(C(=O)OCC2CC2)cn(C(N)=O)c1=O.
What is the InChIKey of cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is YCLRPVRWTFABPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N3O6S/c1-32(29,30)16(22)14-15(24-13-5-4-10(20)6-12(13)21)11(7-25(17(14)26)19(23)28)18(27)31-8-9-2-3-9/h4-7,9,16,24H,2-3,8H2,1H3,(H2,23,28).
What are the key properties of cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate?
cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 534.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 69487927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).