7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

C22H13F3N6O — CID 146522931

IUPAC7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cncc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C22H13F3N6O/c1-13-4-6-18-20(17(13)7-5-16-12-27-19-3-2-8-28-31(16)19)32-30-21(18)29-15-9-14(10-26-11-15)22(23,24)25/h2-4,6,8-12H,1H3,(H,29,30)
InChIKeyLGHRUPKASNQBFS-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.74
Rot. Bonds2

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (PubChem CID 146522931) has the molecular formula C22H13F3N6O and a molecular weight of 434.38 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
PubChem CID146522931
Molecular FormulaC22H13F3N6O
Molecular Weight434.38 g/mol
Exact Mass434.11
IUPAC Name7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cncc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C22H13F3N6O/c1-13-4-6-18-20(17(13)7-5-16-12-27-19-3-2-8-28-31(16)19)32-30-21(18)29-15-9-14(10-26-11-15)22(23,24)25/h2-4,6,8-12H,1H3,(H,29,30)
InChIKeyLGHRUPKASNQBFS-UHFFFAOYSA-N
XLogP4.74
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
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 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (CID 146522931) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cncc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The InChIKey is LGHRUPKASNQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6O/c1-13-4-6-18-20(17(13)7-5-16-12-27-19-3-2-8-28-31(16)19)32-30-21(18)29-15-9-14(10-26-11-15)22(23,24)25/h2-4,6,8-12H,1H3,(H,29,30).
What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine has a molecular weight of 434.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).