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

C17H12BrF2N5O2 — CID 170368738

IUPAC2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc([C@@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H12BrF2N5O2/c18-8-1-2-10-11(3-8)15(12-4-13(12)20)24-25(16(10)27)7-14(26)23-17-21-5-9(19)6-22-17/h1-3,5-6,12-13H,4,7H2,(H,21,22,23,26)/t12-,13+/m1/s1
InChIKeyBAWIMNOXDRGHPR-OLZOCXBDSA-N
MW436.22 g/mol
LogP2.55
Rot. Bonds4

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

2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 170368738) has the molecular formula C17H12BrF2N5O2 and a molecular weight of 436.22 g/mol. Its IUPAC name is 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID170368738
Molecular FormulaC17H12BrF2N5O2
Molecular Weight436.22 g/mol
Exact Mass435.01
IUPAC Name2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc([C@@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H12BrF2N5O2/c18-8-1-2-10-11(3-8)15(12-4-13(12)20)24-25(16(10)27)7-14(26)23-17-21-5-9(19)6-22-17/h1-3,5-6,12-13H,4,7H2,(H,21,22,23,26)/t12-,13+/m1/s1
InChIKeyBAWIMNOXDRGHPR-OLZOCXBDSA-N
XLogP2.55
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[2-cyclopropyl-8-(fluoromethyl)-5-oxopyrido[2,3-d]pyridazin-6-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 176648400
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-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 170368738) is 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(Cn1nc([C@@H]2C[C@@H]2F)c2cc(Br)ccc2c1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is BAWIMNOXDRGHPR-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H12BrF2N5O2/c18-8-1-2-10-11(3-8)15(12-4-13(12)20)24-25(16(10)27)7-14(26)23-17-21-5-9(19)6-22-17/h1-3,5-6,12-13H,4,7H2,(H,21,22,23,26)/t12-,13+/m1/s1.
What are the key properties of 2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 436.22 g/mol, XLogP of 2.55, 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-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 170368738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).