3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

C18H18F3N7 — CID 75201366

IUPAC3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1cc(C#Cc2nc(N3CCCC3)nn2C)nn2c(C)c(C(F)(F)F)nc12
InChIInChI=1S/C18H18F3N7/c1-11-10-13(24-28-12(2)15(18(19,20)21)23-16(11)28)6-7-14-22-17(25-26(14)3)27-8-4-5-9-27/h10H,4-5,8-9H2,1-3H3
InChIKeyPPPPMCPCFDIGGO-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.49
Rot. Bonds1

About 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 75201366) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
PubChem CID75201366
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1cc(C#Cc2nc(N3CCCC3)nn2C)nn2c(C)c(C(F)(F)F)nc12
InChIInChI=1S/C18H18F3N7/c1-11-10-13(24-28-12(2)15(18(19,20)21)23-16(11)28)6-7-14-22-17(25-26(14)3)27-8-4-5-9-27/h10H,4-5,8-9H2,1-3H3
InChIKeyPPPPMCPCFDIGGO-UHFFFAOYSA-N
XLogP2.49
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 75201366) is 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is Cc1cc(C#Cc2nc(N3CCCC3)nn2C)nn2c(C)c(C(F)(F)F)nc12.
What is the InChIKey of 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The InChIKey is PPPPMCPCFDIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c1-11-10-13(24-28-12(2)15(18(19,20)21)23-16(11)28)6-7-14-22-17(25-26(14)3)27-8-4-5-9-27/h10H,4-5,8-9H2,1-3H3.
What are the key properties of 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 389.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).