2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

C22H19BrF2N6O3 — CID 169151587

IUPAC2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc(OC2CC(CC(F)F)C2)c2cc(Br)ccc2c1=O)Nc1nc2ccccn2n1
InChIInChI=1S/C22H19BrF2N6O3/c23-13-4-5-15-16(10-13)20(34-14-7-12(8-14)9-17(24)25)28-31(21(15)33)11-19(32)27-22-26-18-3-1-2-6-30(18)29-22/h1-6,10,12,14,17H,7-9,11H2,(H,27,29,32)
InChIKeyIXZIWZYLDJIDFN-UHFFFAOYSA-N
MW533.33 g/mol
LogP3.65
Rot. Bonds7

About 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (PubChem CID 169151587) has the molecular formula C22H19BrF2N6O3 and a molecular weight of 533.33 g/mol. Its IUPAC name is 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
PubChem CID169151587
Molecular FormulaC22H19BrF2N6O3
Molecular Weight533.33 g/mol
Exact Mass532.07
IUPAC Name2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
SMILESO=C(Cn1nc(OC2CC(CC(F)F)C2)c2cc(Br)ccc2c1=O)Nc1nc2ccccn2n1
InChIInChI=1S/C22H19BrF2N6O3/c23-13-4-5-15-16(10-13)20(34-14-7-12(8-14)9-17(24)25)28-31(21(15)33)11-19(32)27-22-26-18-3-1-2-6-30(18)29-22/h1-6,10,12,14,17H,7-9,11H2,(H,27,29,32)
InChIKeyIXZIWZYLDJIDFN-UHFFFAOYSA-N
XLogP3.65
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
CID 169151563
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
CID 169151515
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163372053
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
CID 162731814
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[4-(3,3-difluorocyclopentyl)oxy-6-(1-fluorocyclopropyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151528

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (CID 169151587) is 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is O=C(Cn1nc(OC2CC(CC(F)F)C2)c2cc(Br)ccc2c1=O)Nc1nc2ccccn2n1.
What is the InChIKey of 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The InChIKey is IXZIWZYLDJIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N6O3/c23-13-4-5-15-16(10-13)20(34-14-7-12(8-14)9-17(24)25)28-31(21(15)33)11-19(32)27-22-26-18-3-1-2-6-30(18)29-22/h1-6,10,12,14,17H,7-9,11H2,(H,27,29,32).
What are the key properties of 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide has a molecular weight of 533.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 169151587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).