6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

C27H27F3N4O4 — CID 141428794

About 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (PubChem CID 141428794) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
• PubChem CID: 141428794
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
• SMILES: O=C(O)c1cncc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)c[nH]c2C2CC2)C3)n1
• InChI: InChI=1S/C27H27F3N4O4/c28-27(29,30)38-23-4-2-1-3-19(23)20-11-32-25(15-5-6-15)21(20)14-37-18-9-16-7-8-17(10-18)34(16)24-13-31-12-22(33-24)26(35)36/h1-4,11-13,15-18,32H,5-10,14H2,(H,35,36)
• InChIKey: OGCBGTPMWFYJCL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (CID 141428794) is 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)c[nH]c2C2CC2)C3)n1.

What is the InChIKey of 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?

The InChIKey is OGCBGTPMWFYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c28-27(29,30)38-23-4-2-1-3-19(23)20-11-32-25(15-5-6-15)21(20)14-37-18-9-16-7-8-17(10-18)34(16)24-13-31-12-22(33-24)26(35)36/h1-4,11-13,15-18,32H,5-10,14H2,(H,35,36).

What are the key properties of 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?

6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid has a molecular weight of 528.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-cyclopropyl-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).