3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid

C30H25Cl2N5O6 — CID 155090803

About 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid

3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid (PubChem CID 155090803) has the molecular formula C30H25Cl2N5O6 and a molecular weight of 622.47 g/mol. Its IUPAC name is 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid
• PubChem CID: 155090803
• Molecular Formula: C30H25Cl2N5O6
• Molecular Weight: 622.47 g/mol
• Exact Mass: 621.12
• IUPAC Name: 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid
• SMILES: O=C(O)c1cc(OC2COC2)cc(-c2nc(N3CC4C(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)no2)c1
• InChI: InChI=1S/C30H25Cl2N5O6/c31-23-8-33-9-24(32)25(23)26-20(27(42-35-26)14-1-2-14)4-3-19-21-10-37(11-22(19)21)30-34-28(43-36-30)15-5-16(29(38)39)7-17(6-15)41-18-12-40-13-18/h3-9,14,18-19,21-22H,1-2,10-13H2,(H,38,39)
• InChIKey: BJYRDFGGKCKWFX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 136.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid?

The IUPAC name of 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid (CID 155090803) is 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid.

What is the SMILES notation for 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid?

The canonical SMILES for 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid is O=C(O)c1cc(OC2COC2)cc(-c2nc(N3CC4C(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)no2)c1.

What is the InChIKey of 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid?

The InChIKey is BJYRDFGGKCKWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O6/c31-23-8-33-9-24(32)25(23)26-20(27(42-35-26)14-1-2-14)4-3-19-21-10-37(11-22(19)21)30-34-28(43-36-30)15-5-16(29(38)39)7-17(6-15)41-18-12-40-13-18/h3-9,14,18-19,21-22H,1-2,10-13H2,(H,38,39).

What are the key properties of 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid?

3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid has a molecular weight of 622.47 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,2,4-oxadiazol-5-yl]-5-(oxetan-3-yloxy)benzoic acid is sourced from PubChem (CID 155090803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).