2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine

C21H21F3N4S — CID 69146410

IUPAC2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine
SMILESCCCCCc1cc(C)nn2c(-c3sc4cccnc4c3C(F)(F)F)c(C)nc12
InChIInChI=1S/C21H21F3N4S/c1-4-5-6-8-14-11-12(2)27-28-18(13(3)26-20(14)28)19-16(21(22,23)24)17-15(29-19)9-7-10-25-17/h7,9-11H,4-6,8H2,1-3H3
InChIKeyNHBCYEMIBIXLGY-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.37
Rot. Bonds5

About 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine

2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine (PubChem CID 69146410) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine
PubChem CID69146410
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine
SMILESCCCCCc1cc(C)nn2c(-c3sc4cccnc4c3C(F)(F)F)c(C)nc12
InChIInChI=1S/C21H21F3N4S/c1-4-5-6-8-14-11-12(2)27-28-18(13(3)26-20(14)28)19-16(21(22,23)24)17-15(29-19)9-7-10-25-17/h7,9-11H,4-6,8H2,1-3H3
InChIKeyNHBCYEMIBIXLGY-UHFFFAOYSA-N
XLogP6.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine?
The IUPAC name of 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine (CID 69146410) is 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine.
What is the SMILES notation for 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine?
The canonical SMILES for 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine is CCCCCc1cc(C)nn2c(-c3sc4cccnc4c3C(F)(F)F)c(C)nc12.
What is the InChIKey of 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine?
The InChIKey is NHBCYEMIBIXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-4-5-6-8-14-11-12(2)27-28-18(13(3)26-20(14)28)19-16(21(22,23)24)17-15(29-19)9-7-10-25-17/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine?
2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine has a molecular weight of 418.49 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-8-pentylimidazo[1,2-b]pyridazin-3-yl)-3-(trifluoromethyl)thieno[3,2-b]pyridine is sourced from PubChem (CID 69146410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).