3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid

C27H21Cl2N5O4 — CID 155090857

About 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 155090857) has the molecular formula C27H21Cl2N5O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid
• PubChem CID: 155090857
• Molecular Formula: C27H21Cl2N5O4
• Molecular Weight: 550.40 g/mol
• Exact Mass: 549.10
• IUPAC Name: 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2nnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)o2)c1
• InChI: InChI=1S/C27H21Cl2N5O4/c28-20-9-30-10-21(29)22(20)23-17(24(38-33-23)13-4-5-13)7-6-16-18-11-34(12-19(16)18)27-32-31-25(37-27)14-2-1-3-15(8-14)26(35)36/h1-3,6-10,13,16,18-19H,4-5,11-12H2,(H,35,36)/b7-6+
• InChIKey: CTDYRSIQVIGNSS-VOTSOKGWSA-N
• XLogP: 6.06
• TPSA: 118.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid?

The IUPAC name of 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 155090857) is 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)o2)c1.

What is the InChIKey of 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid?

The InChIKey is CTDYRSIQVIGNSS-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H21Cl2N5O4/c28-20-9-30-10-21(29)22(20)23-17(24(38-33-23)13-4-5-13)7-6-16-18-11-34(12-19(16)18)27-32-31-25(37-27)14-2-1-3-15(8-14)26(35)36/h1-3,6-10,13,16,18-19H,4-5,11-12H2,(H,35,36)/b7-6+.

What are the key properties of 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid?

3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 550.40 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[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]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 155090857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).