2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H20F3N5O4 — CID 53023251

IUPAC2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O4/c1-3-30-19-18(13(2)27-30)28(21(33)29(20(19)32)11-14-7-6-10-34-14)12-17(31)26-16-9-5-4-8-15(16)22(23,24)25/h4-10H,3,11-12H2,1-2H3,(H,26,31)
InChIKeyGQBCYFSOFCUORD-UHFFFAOYSA-N
MW475.43 g/mol
LogP2.99
Rot. Bonds6

About 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 53023251) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID53023251
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O4/c1-3-30-19-18(13(2)27-30)28(21(33)29(20(19)32)11-14-7-6-10-34-14)12-17(31)26-16-9-5-4-8-15(16)22(23,24)25/h4-10H,3,11-12H2,1-2H3,(H,26,31)
InChIKeyGQBCYFSOFCUORD-UHFFFAOYSA-N
XLogP2.99
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023253
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043192
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189
2-[3-(furan-2-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22518409
N-[2-(trifluoromethyl)phenyl]-2-(5,7,8-trimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 71802545
N-(2-fluorophenyl)-2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199595
2-(1-ethyl-3-methyl-7-oxopyrazolo[5,4-c]pyridin-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 46395088
methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53050810

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 53023251) is 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GQBCYFSOFCUORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-3-30-19-18(13(2)27-30)28(21(33)29(20(19)32)11-14-7-6-10-34-14)12-17(31)26-16-9-5-4-8-15(16)22(23,24)25/h4-10H,3,11-12H2,1-2H3,(H,26,31).
What are the key properties of 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 475.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53023251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).