[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate

C17H16BrF2N3O4 — CID 122714662

IUPAC[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate
SMILESCC(C)(COC(=O)COc1c(F)cc(Br)cc1F)NC(=O)c1cnccn1
InChIInChI=1S/C17H16BrF2N3O4/c1-17(2,23-16(25)13-7-21-3-4-22-13)9-27-14(24)8-26-15-11(19)5-10(18)6-12(15)20/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyKFDMUPSQHRTAKM-UHFFFAOYSA-N
MW444.23 g/mol
LogP2.65
Rot. Bonds7

About [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate

[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate (PubChem CID 122714662) has the molecular formula C17H16BrF2N3O4 and a molecular weight of 444.23 g/mol. Its IUPAC name is [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate.

Molecular Properties

Compound Name[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate
PubChem CID122714662
Molecular FormulaC17H16BrF2N3O4
Molecular Weight444.23 g/mol
Exact Mass443.03
IUPAC Name[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate
SMILESCC(C)(COC(=O)COc1c(F)cc(Br)cc1F)NC(=O)c1cnccn1
InChIInChI=1S/C17H16BrF2N3O4/c1-17(2,23-16(25)13-7-21-3-4-22-13)9-27-14(24)8-26-15-11(19)5-10(18)6-12(15)20/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyKFDMUPSQHRTAKM-UHFFFAOYSA-N
XLogP2.65
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate
CID 122714595
2-methylpropan-2-amine;N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 171924976
[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 122714602
N-(2,2-dimethylpropyl)pyrazine-2-carboxamide
CID 21060489
2-methylpropan-2-amine;N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 171928236
N-(1-amino-2,4-dimethylpentan-2-yl)pyrazine-2-carboxamide;dihydrochloride
CID 119599671
4-bromo-N-(1-bromo-2-methylpropan-2-yl)-2,6-difluorobenzamide
CID 114308125
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146266907
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
CID 53362907
N-(3-bromo-4-methylphenyl)pyrazine-2-carboxamide
CID 110699072
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
N-[2-(3-chlorophenyl)propan-2-yl]pyrazine-2-carboxamide
CID 110443744

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate?
The IUPAC name of [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate (CID 122714662) is [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate.
What is the SMILES notation for [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate?
The canonical SMILES for [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate is CC(C)(COC(=O)COc1c(F)cc(Br)cc1F)NC(=O)c1cnccn1.
What is the InChIKey of [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate?
The InChIKey is KFDMUPSQHRTAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N3O4/c1-17(2,23-16(25)13-7-21-3-4-22-13)9-27-14(24)8-26-15-11(19)5-10(18)6-12(15)20/h3-7H,8-9H2,1-2H3,(H,23,25).
What are the key properties of [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate?
[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate has a molecular weight of 444.23 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate is sourced from PubChem (CID 122714662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).