2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

C21H21F2N5O2 — CID 162432209

IUPAC2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCCc1c(-c2cccc(F)c2)c(C(C)C)nn(CC(=O)Nc2ncncc2F)c1=O
InChIInChI=1S/C21H21F2N5O2/c1-4-15-18(13-6-5-7-14(22)8-13)19(12(2)3)27-28(21(15)30)10-17(29)26-20-16(23)9-24-11-25-20/h5-9,11-12H,4,10H2,1-3H3,(H,24,25,26,29)
InChIKeyKUQDOEJQRUDXCW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.30
Rot. Bonds6

About 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 162432209) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
PubChem CID162432209
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
SMILESCCc1c(-c2cccc(F)c2)c(C(C)C)nn(CC(=O)Nc2ncncc2F)c1=O
InChIInChI=1S/C21H21F2N5O2/c1-4-15-18(13-6-5-7-14(22)8-13)19(12(2)3)27-28(21(15)30)10-17(29)26-20-16(23)9-24-11-25-20/h5-9,11-12H,4,10H2,1-3H3,(H,24,25,26,29)
InChIKeyKUQDOEJQRUDXCW-UHFFFAOYSA-N
XLogP3.30
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The IUPAC name of 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (CID 162432209) is 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The canonical SMILES for 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is CCc1c(-c2cccc(F)c2)c(C(C)C)nn(CC(=O)Nc2ncncc2F)c1=O.
What is the InChIKey of 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
The InChIKey is KUQDOEJQRUDXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-4-15-18(13-6-5-7-14(22)8-13)19(12(2)3)27-28(21(15)30)10-17(29)26-20-16(23)9-24-11-25-20/h5-9,11-12H,4,10H2,1-3H3,(H,24,25,26,29).
What are the key properties of 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?
2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 413.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-4-(3-fluorophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 162432209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).