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

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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).