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

C29H28Cl2F3N3O6 — CID 138584783

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

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (PubChem CID 138584783) has the molecular formula C29H28Cl2F3N3O6 and a molecular weight of 642.46 g/mol. Its IUPAC name is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• PubChem CID: 138584783
• Molecular Formula: C29H28Cl2F3N3O6
• Molecular Weight: 642.46 g/mol
• Exact Mass: 641.13
• IUPAC Name: 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ncc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1OCC(F)(F)F
• InChI: InChI=1S/C29H28Cl2F3N3O6/c30-19-11-35-12-20(31)22(19)23-18(25(43-37-23)16-1-2-16)13-42-28-6-3-27(4-7-28,5-8-28)14-40-17-9-21(41-15-29(32,33)34)24(26(38)39)36-10-17/h9-12,16H,1-8,13-15H2,(H,38,39)
• InChIKey: IYERYRYLSVIEBW-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.46
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (CID 138584783) is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is O=C(O)c1ncc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1OCC(F)(F)F.

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

The InChIKey is IYERYRYLSVIEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O6/c30-19-11-35-12-20(31)22(19)23-18(25(43-37-23)16-1-2-16)13-42-28-6-3-27(4-7-28,5-8-28)14-40-17-9-21(41-15-29(32,33)34)24(26(38)39)36-10-17/h9-12,16H,1-8,13-15H2,(H,38,39).

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

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid has a molecular weight of 642.46 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 138584783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).