2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide

C21H21FN6O2 — CID 163219164

IUPAC2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
SMILESCCn1nc(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C21H21FN6O2/c1-4-28-17-9-13(21(2,3)22)5-7-15(17)20(30)16(26-28)10-19(29)24-14-6-8-18-25-23-12-27(18)11-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,29)
InChIKeyGAHXJBJBBVMFCV-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.84
Rot. Bonds5

About 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide

2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide (PubChem CID 163219164) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
PubChem CID163219164
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
SMILESCCn1nc(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C21H21FN6O2/c1-4-28-17-9-13(21(2,3)22)5-7-15(17)20(30)16(26-28)10-19(29)24-14-6-8-18-25-23-12-27(18)11-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,29)
InChIKeyGAHXJBJBBVMFCV-UHFFFAOYSA-N
XLogP2.84
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 163219141
methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
CID 163219127
2-[4-(dimethylamino)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 166097067
2-[1-oxo-4-propan-2-yl-6-(trifluoromethoxy)phthalazin-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 162364208
N-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163219185
N-(6-amino-1-methanimidoylpyridin-1-ium-3-yl)-2-[1-butan-2-yl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163218920
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 162364165
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetamide
CID 163219078
2-[7-oxo-4-propan-2-yl-2-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyridazin-6-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 163219297
2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
CID 166874652
2-(1-ethyl-3-iodoindazol-6-yl)propan-2-ol
CID 156727184
1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
CID 90992924

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The IUPAC name of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide (CID 163219164) is 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide.
What is the SMILES notation for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The canonical SMILES for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide is CCn1nc(CC(=O)Nc2ccc3nncn3c2)c(=O)c2ccc(C(C)(C)F)cc21.
What is the InChIKey of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
The InChIKey is GAHXJBJBBVMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-4-28-17-9-13(21(2,3)22)5-7-15(17)20(30)16(26-28)10-19(29)24-14-6-8-18-25-23-12-27(18)11-14/h5-9,11-12H,4,10H2,1-3H3,(H,24,29).
What are the key properties of 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide?
2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide is sourced from PubChem (CID 163219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).