4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

C26H23F6N5O2S — CID 102234518

IUPAC4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3ccnc(C(F)(F)F)n3)c2)c2c1OCCO2
InChIInChI=1S/C26H23F6N5O2S/c1-2-3-4-5-6-19-21-22(39-10-9-38-21)23(40-19)14-11-16(15-7-8-33-24(35-15)26(30,31)32)34-17(12-14)18-13-20(37-36-18)25(27,28)29/h7-8,11-13H,2-6,9-10H2,1H3,(H,36,37)
InChIKeySQLVZXKOVMVVBF-UHFFFAOYSA-N
MW583.56 g/mol
LogP7.59
Rot. Bonds8

About 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 102234518) has the molecular formula C26H23F6N5O2S and a molecular weight of 583.56 g/mol. Its IUPAC name is 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
PubChem CID102234518
Molecular FormulaC26H23F6N5O2S
Molecular Weight583.56 g/mol
Exact Mass583.15
IUPAC Name4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3ccnc(C(F)(F)F)n3)c2)c2c1OCCO2
InChIInChI=1S/C26H23F6N5O2S/c1-2-3-4-5-6-19-21-22(39-10-9-38-21)23(40-19)14-11-16(15-7-8-33-24(35-15)26(30,31)32)34-17(12-14)18-13-20(37-36-18)25(27,28)29/h7-8,11-13H,2-6,9-10H2,1H3,(H,36,37)
InChIKeySQLVZXKOVMVVBF-UHFFFAOYSA-N
XLogP7.59
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 102234518) is 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is CCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3ccnc(C(F)(F)F)n3)c2)c2c1OCCO2.
What is the InChIKey of 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is SQLVZXKOVMVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O2S/c1-2-3-4-5-6-19-21-22(39-10-9-38-21)23(40-19)14-11-16(15-7-8-33-24(35-15)26(30,31)32)34-17(12-14)18-13-20(37-36-18)25(27,28)29/h7-8,11-13H,2-6,9-10H2,1H3,(H,36,37).
What are the key properties of 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 583.56 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 102234518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).