methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C27H26BrF2N3O4 — CID 118421764

About methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 118421764) has the molecular formula C27H26BrF2N3O4 and a molecular weight of 574.42 g/mol. Its IUPAC name is methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• PubChem CID: 118421764
• Molecular Formula: C27H26BrF2N3O4
• Molecular Weight: 574.42 g/mol
• Exact Mass: 573.11
• IUPAC Name: methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2C3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(Br)c1
• InChI: InChI=1S/C27H26BrF2N3O4/c1-35-27(34)15-9-20(28)26(31-12-15)33-16-7-8-17(33)11-18(10-16)36-13-19-24(32-37-25(19)14-5-6-14)23-21(29)3-2-4-22(23)30/h2-4,9,12,14,16-18H,5-8,10-11,13H2,1H3/t16-,17?,18?/m0/s1
• InChIKey: IUJSFJWQHIITRQ-AOCRQIFASA-N
• XLogP: 6.16
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.42
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 118421764) is methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2C3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(Br)c1.

What is the InChIKey of methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The InChIKey is IUJSFJWQHIITRQ-AOCRQIFASA-N. The full InChI is InChI=1S/C27H26BrF2N3O4/c1-35-27(34)15-9-20(28)26(31-12-15)33-16-7-8-17(33)11-18(10-16)36-13-19-24(32-37-25(19)14-5-6-14)23-21(29)3-2-4-22(23)30/h2-4,9,12,14,16-18H,5-8,10-11,13H2,1H3/t16-,17?,18?/m0/s1.

What are the key properties of methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 574.42 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-6-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118421764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).