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

C23H19F3N6O — CID 53467390

IUPAC1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N6O/c1-31-22-19(21(27)28-12-29-22)20(30-31)15-5-6-17-14(11-15)7-8-32(17)18(33)10-13-3-2-4-16(9-13)23(24,25)26/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29)
InChIKeyZESKLTGPCIXLID-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.76
Rot. Bonds3

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

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 53467390) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID53467390
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N6O/c1-31-22-19(21(27)28-12-29-22)20(30-31)15-5-6-17-14(11-15)7-8-32(17)18(33)10-13-3-2-4-16(9-13)23(24,25)26/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29)
InChIKeyZESKLTGPCIXLID-UHFFFAOYSA-N
XLogP3.76
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 53467390) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZESKLTGPCIXLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-31-22-19(21(27)28-12-29-22)20(30-31)15-5-6-17-14(11-15)7-8-32(17)18(33)10-13-3-2-4-16(9-13)23(24,25)26/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29).
What are the key properties of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 452.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 53467390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).