3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C22H17F3N6O4S — CID 146191657

About 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191657) has the molecular formula C22H17F3N6O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• PubChem CID: 146191657
• Molecular Formula: C22H17F3N6O4S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.10
• IUPAC Name: 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)c(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)O)nc23)nn1
• InChI: InChI=1S/C22H17F3N6O4S/c1-10-6-14(22(23,24)25)18(29-28-10)34-15-3-2-13(19-26-4-5-36-19)17-16(15)27-20(35-17)30-8-11-7-12(9-30)31(11)21(32)33/h2-6,11-12H,7-9H2,1H3,(H,32,33)
• InChIKey: HOELIFWKRPKKSF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 117.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The IUPAC name of 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191657) is 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

What is the SMILES notation for 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The canonical SMILES for 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is Cc1cc(C(F)(F)F)c(Oc2ccc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)O)nc23)nn1.

What is the InChIKey of 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The InChIKey is HOELIFWKRPKKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4S/c1-10-6-14(22(23,24)25)18(29-28-10)34-15-3-2-13(19-26-4-5-36-19)17-16(15)27-20(35-17)30-8-11-7-12(9-30)31(11)21(32)33/h2-6,11-12H,7-9H2,1H3,(H,32,33).

What are the key properties of 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 518.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).