[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

C24H17F3N6O3S — CID 142540531

IUPAC[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C=Cc4ccncc4)n3)n1)C2)C(F)(F)F
InChIInChI=1S/C24H17F3N6O3S/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16/h1-13H,14-15H2
InChIKeyVKNPFHRMHZEZLO-UHFFFAOYSA-N
MW526.50 g/mol
LogP4.25
Rot. Bonds6

About [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (PubChem CID 142540531) has the molecular formula C24H17F3N6O3S and a molecular weight of 526.50 g/mol. Its IUPAC name is [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
PubChem CID142540531
Molecular FormulaC24H17F3N6O3S
Molecular Weight526.50 g/mol
Exact Mass526.10
IUPAC Name[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C=Cc4ccncc4)n3)n1)C2)C(F)(F)F
InChIInChI=1S/C24H17F3N6O3S/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16/h1-13H,14-15H2
InChIKeyVKNPFHRMHZEZLO-UHFFFAOYSA-N
XLogP4.25
TPSA111.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (CID 142540531) is [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C=Cc4ccncc4)n3)n1)C2)C(F)(F)F.
What is the InChIKey of [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
The InChIKey is VKNPFHRMHZEZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3S/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16/h1-13H,14-15H2.
What are the key properties of [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?
[2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate has a molecular weight of 526.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142540531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).