6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid

C27H26Cl2FN3O5 — CID 138584646

About 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid (PubChem CID 138584646) has the molecular formula C27H26Cl2FN3O5 and a molecular weight of 562.43 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid
• PubChem CID: 138584646
• Molecular Formula: C27H26Cl2FN3O5
• Molecular Weight: 562.43 g/mol
• Exact Mass: 561.12
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid
• SMILES: O=C(O)c1cnc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(F)c1
• InChI: InChI=1S/C27H26Cl2FN3O5/c28-18-11-31-12-19(29)21(18)22-17(23(38-33-22)15-1-2-15)13-37-27-6-3-26(4-7-27,5-8-27)14-36-24-20(30)9-16(10-32-24)25(34)35/h9-12,15H,1-8,13-14H2,(H,34,35)
• InChIKey: DTEBNIMQQGDJEM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.43
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid (CID 138584646) is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid is O=C(O)c1cnc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c(F)c1.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid?

The InChIKey is DTEBNIMQQGDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O5/c28-18-11-31-12-19(29)21(18)22-17(23(38-33-22)15-1-2-15)13-37-27-6-3-26(4-7-27,5-8-27)14-36-24-20(30)9-16(10-32-24)25(34)35/h9-12,15H,1-8,13-14H2,(H,34,35).

What are the key properties of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid?

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 562.43 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 138584646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).