3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid

C29H25Cl2N3O5 — CID 164523872

About 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid

3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid (PubChem CID 164523872) has the molecular formula C29H25Cl2N3O5 and a molecular weight of 566.44 g/mol. Its IUPAC name is 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
• PubChem CID: 164523872
• Molecular Formula: C29H25Cl2N3O5
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.12
• IUPAC Name: 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cn3)C2)c1
• InChI: InChI=1S/C29H25Cl2N3O5/c1-15-7-17(9-18(8-15)28(35)36)19-10-29(37,11-19)23-12-33-24(13-32-23)38-14-20-26(34-39-27(20)16-5-6-16)25-21(30)3-2-4-22(25)31/h2-4,7-9,12-13,16,19,37H,5-6,10-11,14H2,1H3,(H,35,36)
• InChIKey: CTTBUQWUPGJWTF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The IUPAC name of 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid (CID 164523872) is 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The canonical SMILES for 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cn3)C2)c1.

What is the InChIKey of 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

The InChIKey is CTTBUQWUPGJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O5/c1-15-7-17(9-18(8-15)28(35)36)19-10-29(37,11-19)23-12-33-24(13-32-23)38-14-20-26(34-39-27(20)16-5-6-16)25-21(30)3-2-4-22(25)31/h2-4,7-9,12-13,16,19,37H,5-6,10-11,14H2,1H3,(H,35,36).

What are the key properties of 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid?

3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid has a molecular weight of 566.44 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid is sourced from PubChem (CID 164523872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).