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

C19H16F4N4O3 — CID 174243801

IUPACN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)c1ccc(F)cc1)n1cc2ccn(C(F)(F)F)c2nc1=O
InChIInChI=1S/C19H16F4N4O3/c1-10(2)17(29)24-16(14(28)11-3-5-13(20)6-4-11)26-9-12-7-8-27(19(21,22)23)15(12)25-18(26)30/h3-10,16H,1-2H3,(H,24,29)
InChIKeyMEFSOARVEXOKGZ-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.97
Rot. Bonds5

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

N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 174243801) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 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]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide
PubChem CID174243801
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC NameN-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)c1ccc(F)cc1)n1cc2ccn(C(F)(F)F)c2nc1=O
InChIInChI=1S/C19H16F4N4O3/c1-10(2)17(29)24-16(14(28)11-3-5-13(20)6-4-11)26-9-12-7-8-27(19(21,22)23)15(12)25-18(26)30/h3-10,16H,1-2H3,(H,24,29)
InChIKeyMEFSOARVEXOKGZ-UHFFFAOYSA-N
XLogP2.97
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-methylpropanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide (CID 174243801) is N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide.
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]-2-methylpropanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NC(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]-2-methylpropanamide?
The InChIKey is MEFSOARVEXOKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-10(2)17(29)24-16(14(28)11-3-5-13(20)6-4-11)26-9-12-7-8-27(19(21,22)23)15(12)25-18(26)30/h3-10,16H,1-2H3,(H,24,29).
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]-2-methylpropanamide?
N-[2-(4-fluorophenyl)-2-oxo-1-[2-oxo-7-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 424.35 g/mol, XLogP of 2.97, 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]-2-methylpropanamide is sourced from PubChem (CID 174243801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).