tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

C32H30F5N5O3 — CID 67263151

About tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate

tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (PubChem CID 67263151) has the molecular formula C32H30F5N5O3 and a molecular weight of 627.61 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
• PubChem CID: 67263151
• Molecular Formula: C32H30F5N5O3
• Molecular Weight: 627.61 g/mol
• Exact Mass: 627.23
• IUPAC Name: tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
• SMILES: CCCOc1ccc(-c2ccc(C(C(=O)OC(C)(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)cn2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H30F5N5O3/c1-5-15-44-20-10-11-21(22(16-20)32(35,36)37)24-12-9-19(17-38-24)28(30(43)45-31(2,3)4)41-18-39-29-26(41)13-14-42(40-29)25-8-6-7-23(33)27(25)34/h6-14,16-18,28,40H,5,15H2,1-4H3
• InChIKey: VUPMKBZMRPPXGM-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?

The IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate (CID 67263151) is tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?

The canonical SMILES for tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is CCCOc1ccc(-c2ccc(C(C(=O)OC(C)(C)C)n3cnc4c3C=CN(c3cccc(F)c3F)N4)cn2)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?

The InChIKey is VUPMKBZMRPPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N5O3/c1-5-15-44-20-10-11-21(22(16-20)32(35,36)37)24-12-9-19(17-38-24)28(30(43)45-31(2,3)4)41-18-39-29-26(41)13-14-42(40-29)25-8-6-7-23(33)27(25)34/h6-14,16-18,28,40H,5,15H2,1-4H3.

What are the key properties of tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate?

tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate has a molecular weight of 627.61 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 67263151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).