5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid

About 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid

5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid (PubChem CID 130282700) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name	5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid
PubChem CID	130282700
Molecular Formula	C27H25F3N4O4
Molecular Weight	526.52 g/mol
Exact Mass	526.18
IUPAC Name	5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid
SMILES	O=C(O)c1cnc(N2C3C[C@@H](OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C[C@@H]4CCC342)cn1
InChI	InChI=1S/C27H25F3N4O4/c28-27(29,30)19-4-2-1-3-17(19)23-18(24(38-33-23)14-5-6-14)13-37-16-9-15-7-8-26(15)21(10-16)34(26)22-12-31-20(11-32-22)25(35)36/h1-4,11-12,14-16,21H,5-10,13H2,(H,35,36)/t15-,16-,21?,26?,34?/m0/s1
InChIKey	VFTDIGNFQHNKAF-GIAAGPOQSA-N
XLogP	5.44
TPSA	101.35 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid (CID 130282700) is 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2C3C[C@@H](OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C[C@@H]4CCC342)cn1.

What is the InChIKey of 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid?

The InChIKey is VFTDIGNFQHNKAF-GIAAGPOQSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c28-27(29,30)19-4-2-1-3-17(19)23-18(24(38-33-23)14-5-6-14)13-37-16-9-15-7-8-26(15)21(10-16)34(26)22-12-31-20(11-32-22)25(35)36/h1-4,11-12,14-16,21H,5-10,13H2,(H,35,36)/t15-,16-,21?,26?,34?/m0/s1.

What are the key properties of 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid?

5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid has a molecular weight of 526.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S,7S)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 130282700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).