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

C25H26F3N5O2S — CID 70808063

IUPAC4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C25H26F3N5O2S/c1-3-4-5-6-7-20-22-23(35-9-8-34-22)24(36-20)15-11-16(18-10-14(2)30-31-18)29-17(12-15)19-13-21(33-32-19)25(26,27)28/h10-13H,3-9H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyGXJKPCXMWPJVCA-UHFFFAOYSA-N
MW517.58 g/mol
LogP6.81
Rot. Bonds8

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

4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 70808063) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID70808063
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C25H26F3N5O2S/c1-3-4-5-6-7-20-22-23(35-9-8-34-22)24(36-20)15-11-16(18-10-14(2)30-31-18)29-17(12-15)19-13-21(33-32-19)25(26,27)28/h10-13H,3-9H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyGXJKPCXMWPJVCA-UHFFFAOYSA-N
XLogP6.81
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 70808063) is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1sc(-c2cc(-c3cc(C)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.
What is the InChIKey of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is GXJKPCXMWPJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-3-4-5-6-7-20-22-23(35-9-8-34-22)24(36-20)15-11-16(18-10-14(2)30-31-18)29-17(12-15)19-13-21(33-32-19)25(26,27)28/h10-13H,3-9H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 517.58 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 70808063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).