2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide

C16H9BrClF3N4O2 — CID 162731802

IUPAC2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2cc(Br)ccc2c1=O)Nc1ncc(Cl)cc1F
InChIInChI=1S/C16H9BrClF3N4O2/c17-7-1-2-9-10(3-7)13(14(20)21)24-25(16(9)27)6-12(26)23-15-11(19)4-8(18)5-22-15/h1-5,14H,6H2,(H,22,23,26)
InChIKeyUSHOMXNTPIOBKZ-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.92
Rot. Bonds4

About 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide

2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide (PubChem CID 162731802) has the molecular formula C16H9BrClF3N4O2 and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide
PubChem CID162731802
Molecular FormulaC16H9BrClF3N4O2
Molecular Weight461.63 g/mol
Exact Mass459.95
IUPAC Name2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c2cc(Br)ccc2c1=O)Nc1ncc(Cl)cc1F
InChIInChI=1S/C16H9BrClF3N4O2/c17-7-1-2-9-10(3-7)13(14(20)21)24-25(16(9)27)6-12(26)23-15-11(19)4-8(18)5-22-15/h1-5,14H,6H2,(H,22,23,26)
InChIKeyUSHOMXNTPIOBKZ-UHFFFAOYSA-N
XLogP3.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide (CID 162731802) is 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide is O=C(Cn1nc(C(F)F)c2cc(Br)ccc2c1=O)Nc1ncc(Cl)cc1F.
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide?
The InChIKey is USHOMXNTPIOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF3N4O2/c17-7-1-2-9-10(3-7)13(14(20)21)24-25(16(9)27)6-12(26)23-15-11(19)4-8(18)5-22-15/h1-5,14H,6H2,(H,22,23,26).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide?
2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide has a molecular weight of 461.63 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-1-oxophthalazin-2-yl]-N-(5-chloro-3-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 162731802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).