2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

C18H17F3N4 — CID 133322882

IUPAC2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESFC(F)(F)c1cc(N2CC3CC=CCC3C2)nc(-c2ccncc2)n1
InChIInChI=1S/C18H17F3N4/c19-18(20,21)15-9-16(24-17(23-15)12-5-7-22-8-6-12)25-10-13-3-1-2-4-14(13)11-25/h1-2,5-9,13-14H,3-4,10-11H2
InChIKeyBTKYKRZRFFRJMB-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.96
Rot. Bonds2

About 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133322882) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133322882
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESFC(F)(F)c1cc(N2CC3CC=CCC3C2)nc(-c2ccncc2)n1
InChIInChI=1S/C18H17F3N4/c19-18(20,21)15-9-16(24-17(23-15)12-5-7-22-8-6-12)25-10-13-3-1-2-4-14(13)11-25/h1-2,5-9,13-14H,3-4,10-11H2
InChIKeyBTKYKRZRFFRJMB-UHFFFAOYSA-N
XLogP3.96
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 133322882) is 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is FC(F)(F)c1cc(N2CC3CC=CCC3C2)nc(-c2ccncc2)n1.
What is the InChIKey of 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is BTKYKRZRFFRJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4/c19-18(20,21)15-9-16(24-17(23-15)12-5-7-22-8-6-12)25-10-13-3-1-2-4-14(13)11-25/h1-2,5-9,13-14H,3-4,10-11H2.
What are the key properties of 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 346.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133322882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).