2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C16H12BrF3N4O2 — CID 163371885

IUPAC2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CC(C(F)F)c2cc(Br)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C16H12BrF3N4O2/c17-8-1-2-10-11(3-8)12(14(19)20)6-24(15(10)26)7-13(25)23-16-21-4-9(18)5-22-16/h1-5,12,14H,6-7H2,(H,21,22,23,25)
InChIKeyZLSOZTMHCXYRRJ-UHFFFAOYSA-N
MW429.20 g/mol
LogP2.82
Rot. Bonds4

About 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371885) has the molecular formula C16H12BrF3N4O2 and a molecular weight of 429.20 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371885
Molecular FormulaC16H12BrF3N4O2
Molecular Weight429.20 g/mol
Exact Mass428.01
IUPAC Name2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1CC(C(F)F)c2cc(Br)ccc2C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C16H12BrF3N4O2/c17-8-1-2-10-11(3-8)12(14(19)20)6-24(15(10)26)7-13(25)23-16-21-4-9(18)5-22-16/h1-5,12,14H,6-7H2,(H,21,22,23,25)
InChIKeyZLSOZTMHCXYRRJ-UHFFFAOYSA-N
XLogP2.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371613
CID 163371521
CID 163371521
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
CID 166106307
CID 166106307
2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
CID 172622848
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
CID 166106426
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371330
2-[4-(1-fluorocyclopropyl)-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl]-N-(5-fluoropyrimidin-2-yl)acetamide;molecular hydrogen
CID 172622850
2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371681
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371885) is 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(CN1CC(C(F)F)c2cc(Br)ccc2C1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is ZLSOZTMHCXYRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O2/c17-8-1-2-10-11(3-8)12(14(19)20)6-24(15(10)26)7-13(25)23-16-21-4-9(18)5-22-16/h1-5,12,14H,6-7H2,(H,21,22,23,25).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 429.20 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).