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

C17H17F2N7 — CID 75201303

IUPAC2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)F)nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C17H17F2N7/c1-11-15(16(18)19)20-14-8-6-12(22-26(11)14)5-7-13-21-17(23-24(13)2)25-9-3-4-10-25/h6,8,16H,3-4,9-10H2,1-2H3
InChIKeyDIBSQJVSNZGQRO-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.10
Rot. Bonds2

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

2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 75201303) has the molecular formula C17H17F2N7 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
PubChem CID75201303
Molecular FormulaC17H17F2N7
Molecular Weight357.37 g/mol
Exact Mass357.15
IUPAC Name2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)F)nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C17H17F2N7/c1-11-15(16(18)19)20-14-8-6-12(22-26(11)14)5-7-13-21-17(23-24(13)2)25-9-3-4-10-25/h6,8,16H,3-4,9-10H2,1-2H3
InChIKeyDIBSQJVSNZGQRO-UHFFFAOYSA-N
XLogP2.10
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.10
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 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (CID 75201303) is 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is Cc1c(C(F)F)nc2ccc(C#Cc3nc(N4CCCC4)nn3C)nn12.
What is the InChIKey of 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is DIBSQJVSNZGQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7/c1-11-15(16(18)19)20-14-8-6-12(22-26(11)14)5-7-13-21-17(23-24(13)2)25-9-3-4-10-25/h6,8,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 357.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).