methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate

C21H18BrF2N3O3S — CID 163436436

IUPACmethyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H18BrF2N3O3S/c1-30-18(28)11-25-19(29)21(23,24)31-20-26-10-17(22)27(20)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-10,12H,6-7,11H2,1H3,(H,25,29)
InChIKeyAUWSJFROMBYVPM-UHFFFAOYSA-N
MW510.36 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate

methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate (PubChem CID 163436436) has the molecular formula C21H18BrF2N3O3S and a molecular weight of 510.36 g/mol. Its IUPAC name is methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate
PubChem CID163436436
Molecular FormulaC21H18BrF2N3O3S
Molecular Weight510.36 g/mol
Exact Mass509.02
IUPAC Namemethyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C21H18BrF2N3O3S/c1-30-18(28)11-25-19(29)21(23,24)31-20-26-10-17(22)27(20)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-10,12H,6-7,11H2,1H3,(H,25,29)
InChIKeyAUWSJFROMBYVPM-UHFFFAOYSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate (CID 163436436) is methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate is COC(=O)CNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate?
The InChIKey is AUWSJFROMBYVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O3S/c1-30-18(28)11-25-19(29)21(23,24)31-20-26-10-17(22)27(20)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-10,12H,6-7,11H2,1H3,(H,25,29).
What are the key properties of methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate?
methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate has a molecular weight of 510.36 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate is sourced from PubChem (CID 163436436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).