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

C29H22F7N5O2 — CID 87330030

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

propan-2-yl 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 87330030) has the molecular formula C29H22F7N5O2 and a molecular weight of 605.51 g/mol. Its IUPAC name is propan-2-yl 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: propan-2-yl 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: 87330030
• Molecular Formula: C29H22F7N5O2
• Molecular Weight: 605.51 g/mol
• Exact Mass: 605.17
• IUPAC Name: propan-2-yl 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)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1
• InChI: InChI=1S/C29H22F7N5O2/c1-15(2)43-27(42)25(41-12-11-22-24(14-41)38-26(37-22)18-5-3-4-6-20(18)30)23-10-9-21(39-40-23)17-8-7-16(28(31,32)33)13-19(17)29(34,35)36/h3-13,15,25H,14H2,1-2H3,(H,37,38)
• InChIKey: DFMREGUZOFYQDI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 87330030) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1.

What is the InChIKey of propan-2-yl 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 DFMREGUZOFYQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7N5O2/c1-15(2)43-27(42)25(41-12-11-22-24(14-41)38-26(37-22)18-5-3-4-6-20(18)30)23-10-9-21(39-40-23)17-8-7-16(28(31,32)33)13-19(17)29(34,35)36/h3-13,15,25H,14H2,1-2H3,(H,37,38).

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

propan-2-yl 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 605.51 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 87330030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).