3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid

C28H23Cl2N5O5 — CID 155609952

About 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid

3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid (PubChem CID 155609952) has the molecular formula C28H23Cl2N5O5 and a molecular weight of 580.43 g/mol. Its IUPAC name is 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid
• PubChem CID: 155609952
• Molecular Formula: C28H23Cl2N5O5
• Molecular Weight: 580.43 g/mol
• Exact Mass: 579.11
• IUPAC Name: 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid
• SMILES: O=C(O)c1cc(CO)cc(-c2nc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)no2)c1
• InChI: InChI=1S/C28H23Cl2N5O5/c29-21-8-31-9-22(30)23(21)24-18(25(39-33-24)14-1-2-14)4-3-17-19-10-35(11-20(17)19)28-32-26(40-34-28)15-5-13(12-36)6-16(7-15)27(37)38/h3-9,14,17,19-20,36H,1-2,10-12H2,(H,37,38)/b4-3+
• InChIKey: XSWHEILQEOHTHG-ONEGZZNKSA-N
• XLogP: 5.56
• TPSA: 138.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid?

The IUPAC name of 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid (CID 155609952) is 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid.

What is the SMILES notation for 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid?

The canonical SMILES for 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid is O=C(O)c1cc(CO)cc(-c2nc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)no2)c1.

What is the InChIKey of 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid?

The InChIKey is XSWHEILQEOHTHG-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H23Cl2N5O5/c29-21-8-31-9-22(30)23(21)24-18(25(39-33-24)14-1-2-14)4-3-17-19-10-35(11-20(17)19)28-32-26(40-34-28)15-5-13(12-36)6-16(7-15)27(37)38/h3-9,14,17,19-20,36H,1-2,10-12H2,(H,37,38)/b4-3+.

What are the key properties of 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid?

3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid has a molecular weight of 580.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[(E)-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-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 155609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).