tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate

C30H24F7N5O2 — CID 87330029

About tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate

tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 87330029) has the molecular formula C30H24F7N5O2 and a molecular weight of 619.54 g/mol. Its IUPAC name is tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate
• PubChem CID: 87330029
• Molecular Formula: C30H24F7N5O2
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.18
• IUPAC Name: tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate
• SMILES: CC(C)(C)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1
• InChI: InChI=1S/C30H24F7N5O2/c1-28(2,3)44-27(43)25(42-13-12-22-24(15-42)39-26(38-22)18-6-4-5-7-20(18)31)23-11-10-21(40-41-23)17-9-8-16(29(32,33)34)14-19(17)30(35,36)37/h4-14,25H,15H2,1-3H3,(H,38,39)
• InChIKey: JBLQAOOOLNCPJZ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate (CID 87330029) is tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate is CC(C)(C)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1.

What is the InChIKey of tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate?

The InChIKey is JBLQAOOOLNCPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7N5O2/c1-28(2,3)44-27(43)25(42-13-12-22-24(15-42)39-26(38-22)18-6-4-5-7-20(18)31)23-11-10-21(40-41-23)17-9-8-16(29(32,33)34)14-19(17)30(35,36)37/h4-14,25H,15H2,1-3H3,(H,38,39).

What are the key properties of tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate?

tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 619.54 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 87330029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).