6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid

C22H20F3N3O3 — CID 121426218

IUPAC6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(C3=CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C22H20F3N3O3/c1-12-15(4-3-5-17(12)22(23,24)25)10-19-13(2)26-20-16(21(29)30)11-18(27-28(19)20)14-6-8-31-9-7-14/h3-6,11H,7-10H2,1-2H3,(H,29,30)
InChIKeyBNJFADYLKUWNDY-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.46
Rot. Bonds4

About 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid

6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid (PubChem CID 121426218) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid
PubChem CID121426218
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(C3=CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C22H20F3N3O3/c1-12-15(4-3-5-17(12)22(23,24)25)10-19-13(2)26-20-16(21(29)30)11-18(27-28(19)20)14-6-8-31-9-7-14/h3-6,11H,7-10H2,1-2H3,(H,29,30)
InChIKeyBNJFADYLKUWNDY-UHFFFAOYSA-N
XLogP4.46
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid?
The IUPAC name of 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid (CID 121426218) is 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid?
The canonical SMILES for 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid is Cc1nc2c(C(=O)O)cc(C3=CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid?
The InChIKey is BNJFADYLKUWNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-12-15(4-3-5-17(12)22(23,24)25)10-19-13(2)26-20-16(21(29)30)11-18(27-28(19)20)14-6-8-31-9-7-14/h3-6,11H,7-10H2,1-2H3,(H,29,30).
What are the key properties of 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid?
6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazine-8-carboxylic acid is sourced from PubChem (CID 121426218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).