5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one

C14H16BrF2N5O — CID 123567058

IUPAC5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one
SMILESCn1nc(Nc2cc(Br)cn(C)c2=O)cc1CN1CC(F)(F)C1
InChIInChI=1S/C14H16BrF2N5O/c1-20-5-9(15)3-11(13(20)23)18-12-4-10(21(2)19-12)6-22-7-14(16,17)8-22/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeyMLTYSBULEKNTKT-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.08
Rot. Bonds4

About 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one

5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one (PubChem CID 123567058) has the molecular formula C14H16BrF2N5O and a molecular weight of 388.22 g/mol. Its IUPAC name is 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one
PubChem CID123567058
Molecular FormulaC14H16BrF2N5O
Molecular Weight388.22 g/mol
Exact Mass387.05
IUPAC Name5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one
SMILESCn1nc(Nc2cc(Br)cn(C)c2=O)cc1CN1CC(F)(F)C1
InChIInChI=1S/C14H16BrF2N5O/c1-20-5-9(15)3-11(13(20)23)18-12-4-10(21(2)19-12)6-22-7-14(16,17)8-22/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeyMLTYSBULEKNTKT-UHFFFAOYSA-N
XLogP2.08
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one?
The IUPAC name of 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one (CID 123567058) is 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one?
The canonical SMILES for 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one is Cn1nc(Nc2cc(Br)cn(C)c2=O)cc1CN1CC(F)(F)C1.
What is the InChIKey of 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one?
The InChIKey is MLTYSBULEKNTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N5O/c1-20-5-9(15)3-11(13(20)23)18-12-4-10(21(2)19-12)6-22-7-14(16,17)8-22/h3-5H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one?
5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one has a molecular weight of 388.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methylpyrazol-3-yl]amino]-1-methylpyridin-2-one is sourced from PubChem (CID 123567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).