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

C18H11BrF2IN5O2 — CID 170368887

IUPAC2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
SMILESCC(I)c1nn(CC(=O)Nc2ncc(C#N)cc2F)c(=O)c2ccc(Br)c(F)c12
InChIInChI=1S/C18H11BrF2IN5O2/c1-8(22)16-14-10(2-3-11(19)15(14)21)18(29)27(26-16)7-13(28)25-17-12(20)4-9(5-23)6-24-17/h2-4,6,8H,7H2,1H3,(H,24,25,28)
InChIKeyFNWOBUSMSFUVQS-UHFFFAOYSA-N
MW574.12 g/mol
LogP3.84
Rot. Bonds4

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

2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide (PubChem CID 170368887) has the molecular formula C18H11BrF2IN5O2 and a molecular weight of 574.12 g/mol. Its IUPAC name is 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
PubChem CID170368887
Molecular FormulaC18H11BrF2IN5O2
Molecular Weight574.12 g/mol
Exact Mass572.91
IUPAC Name2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide
SMILESCC(I)c1nn(CC(=O)Nc2ncc(C#N)cc2F)c(=O)c2ccc(Br)c(F)c12
InChIInChI=1S/C18H11BrF2IN5O2/c1-8(22)16-14-10(2-3-11(19)15(14)21)18(29)27(26-16)7-13(28)25-17-12(20)4-9(5-23)6-24-17/h2-4,6,8H,7H2,1H3,(H,24,25,28)
InChIKeyFNWOBUSMSFUVQS-UHFFFAOYSA-N
XLogP3.84
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 162732125
2-[6-bromo-5-fluoro-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162732024
2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731916
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
2-[6-bromo-5-fluoro-1-oxo-4-(phosphanylmethyl)phthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170369679
2-[4-(1-iodoethyl)-7-methyl-1-oxophthalazin-2-yl]-N-pyrimidin-2-ylacetamide
CID 170369273
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-[5-oxo-8-propan-2-yl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-6-yl]-N-pyrimidin-2-ylacetamide
CID 176648399
N-(5-fluoropyrimidin-4-yl)-2-[4-(3-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 170368141

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide (CID 170368887) is 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide is CC(I)c1nn(CC(=O)Nc2ncc(C#N)cc2F)c(=O)c2ccc(Br)c(F)c12.
What is the InChIKey of 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide?
The InChIKey is FNWOBUSMSFUVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF2IN5O2/c1-8(22)16-14-10(2-3-11(19)15(14)21)18(29)27(26-16)7-13(28)25-17-12(20)4-9(5-23)6-24-17/h2-4,6,8H,7H2,1H3,(H,24,25,28).
What are the key properties of 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide?
2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide has a molecular weight of 574.12 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-fluoro-4-(1-iodoethyl)-1-oxophthalazin-2-yl]-N-(5-cyano-3-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 170368887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).