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

C17H16F3N7 — CID 75201287

IUPAC3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4)n(C)n3)nn12
InChIInChI=1S/C17H16F3N7/c1-11-15(17(18,19)20)22-14-8-6-12(23-27(11)14)5-7-13-21-16(25(2)24-13)26-9-3-4-10-26/h6,8H,3-4,9-10H2,1-2H3
InChIKeyXVPXLEGBDKQZTL-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.19
Rot. Bonds1

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

3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 75201287) has the molecular formula C17H16F3N7 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
PubChem CID75201287
Molecular FormulaC17H16F3N7
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Name3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4)n(C)n3)nn12
InChIInChI=1S/C17H16F3N7/c1-11-15(17(18,19)20)22-14-8-6-12(23-27(11)14)5-7-13-21-16(25(2)24-13)26-9-3-4-10-26/h6,8H,3-4,9-10H2,1-2H3
InChIKeyXVPXLEGBDKQZTL-UHFFFAOYSA-N
XLogP2.19
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.19
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-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 75201287) is 3-methyl-6-[2-(1-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-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is Cc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4)n(C)n3)nn12.
What is the InChIKey of 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The InChIKey is XVPXLEGBDKQZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7/c1-11-15(17(18,19)20)22-14-8-6-12(23-27(11)14)5-7-13-21-16(25(2)24-13)26-9-3-4-10-26/h6,8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 375.36 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).