5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C15H9F3N4 — CID 161281528

IUPAC5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cc2c(c(-c3c[nH]c4ncncc34)c1)C=NC2
InChIInChI=1S/C15H9F3N4/c16-15(17,18)9-1-8-3-19-4-11(8)10(2-9)12-6-21-14-13(12)5-20-7-22-14/h1-2,4-7H,3H2,(H,20,21,22)
InChIKeyVFDRQWPDGHWFSX-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.58
Rot. Bonds1

About 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161281528) has the molecular formula C15H9F3N4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID161281528
Molecular FormulaC15H9F3N4
Molecular Weight302.26 g/mol
Exact Mass302.08
IUPAC Name5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cc2c(c(-c3c[nH]c4ncncc34)c1)C=NC2
InChIInChI=1S/C15H9F3N4/c16-15(17,18)9-1-8-3-19-4-11(8)10(2-9)12-6-21-14-13(12)5-20-7-22-14/h1-2,4-7H,3H2,(H,20,21,22)
InChIKeyVFDRQWPDGHWFSX-UHFFFAOYSA-N
XLogP3.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 161281528) is 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is FC(F)(F)c1cc2c(c(-c3c[nH]c4ncncc34)c1)C=NC2.
What is the InChIKey of 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VFDRQWPDGHWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4/c16-15(17,18)9-1-8-3-19-4-11(8)10(2-9)12-6-21-14-13(12)5-20-7-22-14/h1-2,4-7H,3H2,(H,20,21,22).
What are the key properties of 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 302.26 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161281528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).