N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide

C16H10F4N4O3 — CID 171098722

IUPACN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C(F)(F)F)c2nc1=O
InChIInChI=1S/C16H10F4N4O3/c17-11-3-1-9(2-4-11)12(26)14(21-8-25)23-7-10-5-6-24(16(18,19)20)13(10)22-15(23)27/h1-8,14H,(H,21,25)
InChIKeySDUQXYFCHPTXFW-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide

N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide (PubChem CID 171098722) has the molecular formula C16H10F4N4O3 and a molecular weight of 382.27 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
PubChem CID171098722
Molecular FormulaC16H10F4N4O3
Molecular Weight382.27 g/mol
Exact Mass382.07
IUPAC NameN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide
SMILESO=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C(F)(F)F)c2nc1=O
InChIInChI=1S/C16H10F4N4O3/c17-11-3-1-9(2-4-11)12(26)14(21-8-25)23-7-10-5-6-24(16(18,19)20)13(10)22-15(23)27/h1-8,14H,(H,21,25)
InChIKeySDUQXYFCHPTXFW-UHFFFAOYSA-N
XLogP1.94
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Fluorophenyl)-2-oxoethyl]-2-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine-5(1H)-one
CID 102104200
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]propanamide
CID 171099026
N-[1-(7-cyclopropyl-2-oxopyrrolo[2,3-d]pyrimidin-3-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 171099076
N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 171099145
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide
CID 174243801
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328680
N-[1-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328706
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,5-difluoro-4-methylphenyl)-2-oxoethyl]formamide
CID 177328764
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(3,4-difluorophenyl)-2-oxoethyl]formamide
CID 177328768
N-[1-(4-cyclopropyl-2-oxopyrimidin-1-yl)-2-(4-fluorophenyl)-2-oxoethyl]formamide
CID 177328858
N-[1-[4-[(1S,2R)-2-fluorocyclopropyl]-2-oxopyrimidin-1-yl]-2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]formamide
CID 177328860

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide (CID 171098722) is N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide is O=CNC(C(=O)c1ccc(F)cc1)n1cc2ccn(C(F)(F)F)c2nc1=O.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide?
The InChIKey is SDUQXYFCHPTXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O3/c17-11-3-1-9(2-4-11)12(26)14(21-8-25)23-7-10-5-6-24(16(18,19)20)13(10)22-15(23)27/h1-8,14H,(H,21,25).
What are the key properties of N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide?
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide has a molecular weight of 382.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]formamide is sourced from PubChem (CID 171098722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).