2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid

C28H27F3N4O5 — CID 148645652

About 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 148645652) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid
• PubChem CID: 148645652
• Molecular Formula: C28H27F3N4O5
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)nc(N2C3CCC2C2C(C3)C2OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)n1
• InChI: InChI=1S/C28H27F3N4O5/c1-13-10-19(26(36)37)33-27(32-13)35-15-8-9-20(35)22-17(11-15)25(22)38-12-18-23(34-40-24(18)14-6-7-14)16-4-2-3-5-21(16)39-28(29,30)31/h2-5,10,14-15,17,20,22,25H,6-9,11-12H2,1H3,(H,36,37)
• InChIKey: NKWYWZOUGZMDOB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 110.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid (CID 148645652) is 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C3CCC2C2C(C3)C2OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)n1.

What is the InChIKey of 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid?

The InChIKey is NKWYWZOUGZMDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-13-10-19(26(36)37)33-27(32-13)35-15-8-9-20(35)22-17(11-15)25(22)38-12-18-23(34-40-24(18)14-6-7-14)16-4-2-3-5-21(16)39-28(29,30)31/h2-5,10,14-15,17,20,22,25H,6-9,11-12H2,1H3,(H,36,37).

What are the key properties of 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid?

2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 556.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 148645652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).