2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

C11H11BrF2N6O2 — CID 140943566

IUPAC2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCOc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1Br
InChIInChI=1S/C11H11BrF2N6O2/c1-5-7(4-20(19-5)11(13,14)9(15)21)17-10-16-3-6(12)8(18-10)22-2/h3-4H,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyXLVAPUOYIZPLRI-UHFFFAOYSA-N
MW377.15 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (PubChem CID 140943566) has the molecular formula C11H11BrF2N6O2 and a molecular weight of 377.15 g/mol. Its IUPAC name is 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
PubChem CID140943566
Molecular FormulaC11H11BrF2N6O2
Molecular Weight377.15 g/mol
Exact Mass376.01
IUPAC Name2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCOc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1Br
InChIInChI=1S/C11H11BrF2N6O2/c1-5-7(4-20(19-5)11(13,14)9(15)21)17-10-16-3-6(12)8(18-10)22-2/h3-4H,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyXLVAPUOYIZPLRI-UHFFFAOYSA-N
XLogP1.53
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The IUPAC name of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (CID 140943566) is 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The canonical SMILES for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is COc1nc(Nc2cn(C(F)(F)C(N)=O)nc2C)ncc1Br.
What is the InChIKey of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The InChIKey is XLVAPUOYIZPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N6O2/c1-5-7(4-20(19-5)11(13,14)9(15)21)17-10-16-3-6(12)8(18-10)22-2/h3-4H,1-2H3,(H2,15,21)(H,16,17,18).
What are the key properties of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide has a molecular weight of 377.15 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 140943566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).