methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate

C29H28F3N3O4 — CID 162567060

About methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate

methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate (PubChem CID 162567060) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate
• PubChem CID: 162567060
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(N2C3CCC2C2C(C3)C2OCc2c(-c3ccccc3C(F)(F)F)noc2C2CC2)n1
• InChI: InChI=1S/C29H28F3N3O4/c1-37-28(36)21-7-4-8-23(33-21)35-16-11-12-22(35)24-18(13-16)27(24)38-14-19-25(34-39-26(19)15-9-10-15)17-5-2-3-6-20(17)29(30,31)32/h2-8,15-16,18,22,24,27H,9-14H2,1H3
• InChIKey: DVOGGSXNMVGJKW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate (CID 162567060) is methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate is COC(=O)c1cccc(N2C3CCC2C2C(C3)C2OCc2c(-c3ccccc3C(F)(F)F)noc2C2CC2)n1.

What is the InChIKey of methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate?

The InChIKey is DVOGGSXNMVGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-37-28(36)21-7-4-8-23(33-21)35-16-11-12-22(35)24-18(13-16)27(24)38-14-19-25(34-39-26(19)15-9-10-15)17-5-2-3-6-20(17)29(30,31)32/h2-8,15-16,18,22,24,27H,9-14H2,1H3.

What are the key properties of methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate?

methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate has a molecular weight of 539.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-9-azatricyclo[4.2.1.02,4]nonan-9-yl]pyridine-2-carboxylate is sourced from PubChem (CID 162567060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).