1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone

C23H16F4N4O2 — CID 71478983

IUPAC1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone
SMILESCC(=O)C1Cc2cc(-c3coc4ncnc(N)c34)ccc2N1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F4N4O2/c1-11(32)19-5-13-4-12(17-9-33-22-20(17)21(28)29-10-30-22)2-3-18(13)31(19)16-7-14(23(25,26)27)6-15(24)8-16/h2-4,6-10,19H,5H2,1H3,(H2,28,29,30)
InChIKeyYPAMIBJRRZQDFB-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.28
Rot. Bonds3

About 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone

1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone (PubChem CID 71478983) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone
PubChem CID71478983
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC Name1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone
SMILESCC(=O)C1Cc2cc(-c3coc4ncnc(N)c34)ccc2N1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F4N4O2/c1-11(32)19-5-13-4-12(17-9-33-22-20(17)21(28)29-10-30-22)2-3-18(13)31(19)16-7-14(23(25,26)27)6-15(24)8-16/h2-4,6-10,19H,5H2,1H3,(H2,28,29,30)
InChIKeyYPAMIBJRRZQDFB-UHFFFAOYSA-N
XLogP5.28
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone (CID 71478983) is 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone is CC(=O)C1Cc2cc(-c3coc4ncnc(N)c34)ccc2N1c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone?
The InChIKey is YPAMIBJRRZQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-11(32)19-5-13-4-12(17-9-33-22-20(17)21(28)29-10-30-22)2-3-18(13)31(19)16-7-14(23(25,26)27)6-15(24)8-16/h2-4,6-10,19H,5H2,1H3,(H2,28,29,30).
What are the key properties of 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone?
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone has a molecular weight of 456.40 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindol-2-yl]ethanone is sourced from PubChem (CID 71478983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).