2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide

C18H17F3N4O2 — CID 54138476

IUPAC2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(n1Cc1ccccc1)N=CN(C(F)(F)F)C2
InChIInChI=1S/C18H17F3N4O2/c1-2-13-14(15(26)16(22)27)12-9-24(18(19,20)21)10-23-17(12)25(13)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,22,27)
InChIKeyFYSBMNMZSQYRAP-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.76
Rot. Bonds5

About 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide

2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide (PubChem CID 54138476) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide
PubChem CID54138476
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(n1Cc1ccccc1)N=CN(C(F)(F)F)C2
InChIInChI=1S/C18H17F3N4O2/c1-2-13-14(15(26)16(22)27)12-9-24(18(19,20)21)10-23-17(12)25(13)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,22,27)
InChIKeyFYSBMNMZSQYRAP-UHFFFAOYSA-N
XLogP2.76
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3670747
3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(6-methylpyridin-2-yl)propanamide
CID 5067062
5-(2,4-dimethylphenyl)-2-(dipropylamino)-3,6,7-trimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54586829
5,6-Dimethyl-2-phenyl-7-((R)-1-phenyl-ethyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135493493
5,6-Dimethyl-2-phenyl-7-((S)-1-phenyl-ethyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135503829
7-cyclohexyl-2-methyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137224936
7-cyclohexyl-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137243595
N-benzyl-N,1-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 852282
2-{5,6-Dimethyl-4-oxo-7-phenyl-3H,4H,7H-pyrrolo[2,3-D]pyrimidin-3-YL}-N-[(4-fluorophenyl)methyl]acetamide
CID 20932028
2-{5,6-Dimethyl-4-oxo-7-phenyl-3H,4H,7H-pyrrolo[2,3-D]pyrimidin-3-YL}-N-[(2-fluorophenyl)methyl]acetamide
CID 20932043
2-{5,6-Dimethyl-4-oxo-7-phenyl-3H,4H,7H-pyrrolo[2,3-D]pyrimidin-3-YL}-N-[(3-fluorophenyl)methyl]acetamide
CID 20932059
N-(2-(5-oxo-2-((2,4,5-trifluorobenzyl)amino)-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)ethyl)propionamide
CID 172332886

Frequently Asked Questions

What is the IUPAC name of 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide (CID 54138476) is 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide is CCc1c(C(=O)C(N)=O)c2c(n1Cc1ccccc1)N=CN(C(F)(F)F)C2.
What is the InChIKey of 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide?
The InChIKey is FYSBMNMZSQYRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-2-13-14(15(26)16(22)27)12-9-24(18(19,20)21)10-23-17(12)25(13)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,22,27).
What are the key properties of 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide?
2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide has a molecular weight of 378.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-benzyl-6-ethyl-3-(trifluoromethyl)-4H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 54138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).