2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide

C18H15BrFN5O2 — CID 170369781

IUPAC2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
SMILESCc1cnc(NC(=O)Cn2nc([C@H]3C[C@@H]3F)c3cc(Br)ccc3c2=O)nc1
InChIInChI=1S/C18H15BrFN5O2/c1-9-6-21-18(22-7-9)23-15(26)8-25-17(27)11-3-2-10(19)4-12(11)16(24-25)13-5-14(13)20/h2-4,6-7,13-14H,5,8H2,1H3,(H,21,22,23,26)/t13-,14-/m0/s1
InChIKeyOLWBNXHJNGZHIB-KBPBESRZSA-N
MW432.25 g/mol
LogP2.72
Rot. Bonds4

About 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide

2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide (PubChem CID 170369781) has the molecular formula C18H15BrFN5O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
PubChem CID170369781
Molecular FormulaC18H15BrFN5O2
Molecular Weight432.25 g/mol
Exact Mass431.04
IUPAC Name2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
SMILESCc1cnc(NC(=O)Cn2nc([C@H]3C[C@@H]3F)c3cc(Br)ccc3c2=O)nc1
InChIInChI=1S/C18H15BrFN5O2/c1-9-6-21-18(22-7-9)23-15(26)8-25-17(27)11-3-2-10(19)4-12(11)16(24-25)13-5-14(13)20/h2-4,6-7,13-14H,5,8H2,1H3,(H,21,22,23,26)/t13-,14-/m0/s1
InChIKeyOLWBNXHJNGZHIB-KBPBESRZSA-N
XLogP2.72
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-(2-cyclopropyl-7-methyl-4-oxofuro[2,3-d]pyridazin-5-yl)-N-(5-methylpyrimidin-2-yl)acetamide
CID 168980097
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
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-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 169151587
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
N-(5-chloropyrimidin-2-yl)-2-(2-cyclopropyl-7-methyl-4-oxofuro[2,3-d]pyridazin-5-yl)acetamide
CID 168980094
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
CID 170369273

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide (CID 170369781) is 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide is Cc1cnc(NC(=O)Cn2nc([C@H]3C[C@@H]3F)c3cc(Br)ccc3c2=O)nc1.
What is the InChIKey of 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide?
The InChIKey is OLWBNXHJNGZHIB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H15BrFN5O2/c1-9-6-21-18(22-7-9)23-15(26)8-25-17(27)11-3-2-10(19)4-12(11)16(24-25)13-5-14(13)20/h2-4,6-7,13-14H,5,8H2,1H3,(H,21,22,23,26)/t13-,14-/m0/s1.
What are the key properties of 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide?
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide has a molecular weight of 432.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide is sourced from PubChem (CID 170369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).