methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate

C31H29F4N3O5 — CID 162620569

About methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate

methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate (PubChem CID 162620569) has the molecular formula C31H29F4N3O5 and a molecular weight of 599.58 g/mol. Its IUPAC name is methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate
• PubChem CID: 162620569
• Molecular Formula: C31H29F4N3O5
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.20
• IUPAC Name: methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate
• SMILES: COC(=O)c1cn(C)c2cc(N3CC4CC(C3)C4OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc(F)c12
• InChI: InChI=1S/C31H29F4N3O5/c1-37-14-21(30(39)40-2)26-23(32)10-19(11-24(26)37)38-12-17-9-18(13-38)28(17)41-15-22-27(36-43-29(22)16-7-8-16)20-5-3-4-6-25(20)42-31(33,34)35/h3-6,10-11,14,16-18,28H,7-9,12-13,15H2,1-2H3
• InChIKey: JGLPZJJGOVVPSJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 78.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate?

The IUPAC name of methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate (CID 162620569) is methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate.

What is the SMILES notation for methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate?

The canonical SMILES for methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate is COC(=O)c1cn(C)c2cc(N3CC4CC(C3)C4OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc(F)c12.

What is the InChIKey of methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate?

The InChIKey is JGLPZJJGOVVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N3O5/c1-37-14-21(30(39)40-2)26-23(32)10-19(11-24(26)37)38-12-17-9-18(13-38)28(17)41-15-22-27(36-43-29(22)16-7-8-16)20-5-3-4-6-25(20)42-31(33,34)35/h3-6,10-11,14,16-18,28H,7-9,12-13,15H2,1-2H3.

What are the key properties of methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate?

methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate has a molecular weight of 599.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate is sourced from PubChem (CID 162620569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).