4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid

C24H23ClF3N3O5 — CID 175251109

About 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid

4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid (PubChem CID 175251109) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
• PubChem CID: 175251109
• Molecular Formula: C24H23ClF3N3O5
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.13
• IUPAC Name: 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCOC(Cc2c(-c3c(F)cc(C(=O)O)c(F)c3F)nc3cc(Cl)ccn23)C1
• InChI: InChI=1S/C24H23ClF3N3O5/c1-24(2,3)36-23(34)30-6-7-35-13(11-30)9-16-21(29-17-8-12(25)4-5-31(16)17)18-15(26)10-14(22(32)33)19(27)20(18)28/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,32,33)
• InChIKey: OHBZNBMHFCHTSU-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The IUPAC name of 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid (CID 175251109) is 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid.

What is the SMILES notation for 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The canonical SMILES for 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid is CC(C)(C)OC(=O)N1CCOC(Cc2c(-c3c(F)cc(C(=O)O)c(F)c3F)nc3cc(Cl)ccn23)C1.

What is the InChIKey of 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The InChIKey is OHBZNBMHFCHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-24(2,3)36-23(34)30-6-7-35-13(11-30)9-16-21(29-17-8-12(25)4-5-31(16)17)18-15(26)10-14(22(32)33)19(27)20(18)28/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,32,33).

What are the key properties of 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid has a molecular weight of 525.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid is sourced from PubChem (CID 175251109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).