5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid

C30H29F3N4O5 — CID 123506402

About 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid (PubChem CID 123506402) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid
• PubChem CID: 123506402
• Molecular Formula: C30H29F3N4O5
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.21
• IUPAC Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)c2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc21
• InChI: InChI=1S/C30H29F3N4O5/c1-36-24-11-10-19(14-22(24)27(34-36)29(38)39)37-17-8-9-18(37)13-20(12-17)40-15-23-26(35-42-28(23)16-6-7-16)21-4-2-3-5-25(21)41-30(31,32)33/h2-5,10-11,14,16-18,20H,6-9,12-13,15H2,1H3,(H,38,39)/t17-,18+,20?
• InChIKey: WONKSHCDRLVOSH-UFRUDQCGSA-N
• XLogP: 6.42
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid?

The IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid (CID 123506402) is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid.

What is the SMILES notation for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid?

The canonical SMILES for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc21.

What is the InChIKey of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid?

The InChIKey is WONKSHCDRLVOSH-UFRUDQCGSA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-36-24-11-10-19(14-22(24)27(34-36)29(38)39)37-17-8-9-18(37)13-20(12-17)40-15-23-26(35-42-28(23)16-6-7-16)21-4-2-3-5-25(21)41-30(31,32)33/h2-5,10-11,14,16-18,20H,6-9,12-13,15H2,1H3,(H,38,39)/t17-,18+,20?.

What are the key properties of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid?

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid has a molecular weight of 582.58 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 123506402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).