3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid

C26H23F2N5O4 — CID 173111606

About 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid

3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid (PubChem CID 173111606) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid
• PubChem CID: 173111606
• Molecular Formula: C26H23F2N5O4
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid
• SMILES: CCC(CC(=O)O)Oc1ccc(-c2cc(CN3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)on2)cc1
• InChI: InChI=1S/C26H23F2N5O4/c1-2-16(11-24(34)35)36-17-8-6-15(7-9-17)21-10-18(37-32-21)13-33-14-23-22(12-29-33)30-26(31-23)19-4-3-5-20(27)25(19)28/h3-10,12,16H,2,11,13-14H2,1H3,(H,30,31)(H,34,35)
• InChIKey: MHYHZIDPFDQIJO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid?

The IUPAC name of 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid (CID 173111606) is 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid.

What is the SMILES notation for 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid?

The canonical SMILES for 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid is CCC(CC(=O)O)Oc1ccc(-c2cc(CN3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)on2)cc1.

What is the InChIKey of 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid?

The InChIKey is MHYHZIDPFDQIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-2-16(11-24(34)35)36-17-8-6-15(7-9-17)21-10-18(37-32-21)13-33-14-23-22(12-29-33)30-26(31-23)19-4-3-5-20(27)25(19)28/h3-10,12,16H,2,11,13-14H2,1H3,(H,30,31)(H,34,35).

What are the key properties of 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid?

3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid has a molecular weight of 507.50 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 173111606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).