2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide

C20H25BrF2N4O2 — CID 170368527

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide
SMILESCCN1C[C@@H](NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28)/t14-/m0/s1
InChIKeyFJVYIEGHZAPVOB-AWEZNQCLSA-N
MW471.35 g/mol
LogP3.13
Rot. Bonds5

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide (PubChem CID 170368527) has the molecular formula C20H25BrF2N4O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide
PubChem CID170368527
Molecular FormulaC20H25BrF2N4O2
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide
SMILESCCN1C[C@@H](NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28)/t14-/m0/s1
InChIKeyFJVYIEGHZAPVOB-AWEZNQCLSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide (CID 170368527) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide is CCN1C[C@@H](NC(=O)Cn2nc(C(C)C)c3cc(Br)ccc3c2=O)CC(F)(F)C1.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide?
The InChIKey is FJVYIEGHZAPVOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25BrF2N4O2/c1-4-26-9-14(8-20(22,23)11-26)24-17(28)10-27-19(29)15-6-5-13(21)7-16(15)18(25-27)12(2)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,24,28)/t14-/m0/s1.
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide has a molecular weight of 471.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[(3S)-1-ethyl-5,5-difluoropiperidin-3-yl]acetamide is sourced from PubChem (CID 170368527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).