2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C25H24F3N5O3S — CID 90517109

IUPAC2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC1Cc2cc(S(=O)(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N5O3S/c1-17-13-19-14-20(7-8-22(19)33(17)24(34)25(26,27)28)37(35,36)32-11-9-31(10-12-32)23-15-21(29-16-30-23)18-5-3-2-4-6-18/h2-8,14-17H,9-13H2,1H3
InChIKeyIFWPIOACKJDASX-UHFFFAOYSA-N
MW531.56 g/mol
LogP3.49
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 90517109) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID90517109
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC Name2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC1Cc2cc(S(=O)(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N5O3S/c1-17-13-19-14-20(7-8-22(19)33(17)24(34)25(26,27)28)37(35,36)32-11-9-31(10-12-32)23-15-21(29-16-30-23)18-5-3-2-4-6-18/h2-8,14-17H,9-13H2,1H3
InChIKeyIFWPIOACKJDASX-UHFFFAOYSA-N
XLogP3.49
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 90517109) is 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC1Cc2cc(S(=O)(=O)N3CCN(c4cc(-c5ccccc5)ncn4)CC3)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is IFWPIOACKJDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-17-13-19-14-20(7-8-22(19)33(17)24(34)25(26,27)28)37(35,36)32-11-9-31(10-12-32)23-15-21(29-16-30-23)18-5-3-2-4-6-18/h2-8,14-17H,9-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 531.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-methyl-5-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 90517109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).