2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid

C29H29F3N4O6 — CID 59054520

About 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid

2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 59054520) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 59054520
• Molecular Formula: C29H29F3N4O6
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1
• InChI: InChI=1S/C29H29F3N4O6/c30-29(31,32)41-23-4-2-1-3-21(23)26-22(27(42-35-26)16-5-6-16)15-40-20-11-18-8-9-19(12-20)36(18)24-10-7-17(13-33-24)28(39)34-14-25(37)38/h1-4,7,10,13,16,18-20H,5-6,8-9,11-12,14-15H2,(H,34,39)(H,37,38)
• InChIKey: AJEKURUFFPNHPX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 127.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid (CID 59054520) is 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1.

What is the InChIKey of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is AJEKURUFFPNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6/c30-29(31,32)41-23-4-2-1-3-21(23)26-22(27(42-35-26)16-5-6-16)15-40-20-11-18-8-9-19(12-20)36(18)24-10-7-17(13-33-24)28(39)34-14-25(37)38/h1-4,7,10,13,16,18-20H,5-6,8-9,11-12,14-15H2,(H,34,39)(H,37,38).

What are the key properties of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid?

2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 586.57 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 59054520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).