2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid

C29H31F3N4O7S — CID 118422148

About 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid

2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid (PubChem CID 118422148) has the molecular formula C29H31F3N4O7S and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 118422148
• Molecular Formula: C29H31F3N4O7S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.19
• IUPAC Name: 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1ccc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1
• InChI: InChI=1S/C29H31F3N4O7S/c30-29(31,32)42-24-4-2-1-3-22(24)26-23(27(43-35-26)17-5-6-17)16-41-21-13-19-8-9-20(14-21)36(19)25-10-7-18(15-34-25)28(37)33-11-12-44(38,39)40/h1-4,7,10,15,17,19-21H,5-6,8-9,11-14,16H2,(H,33,37)(H,38,39,40)/t19-,20?,21?/m0/s1
• InChIKey: FESWPDXYUOVNIU-MWXLCCTBSA-N
• XLogP: 4.85
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid (CID 118422148) is 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1.

What is the InChIKey of 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid?

The InChIKey is FESWPDXYUOVNIU-MWXLCCTBSA-N. The full InChI is InChI=1S/C29H31F3N4O7S/c30-29(31,32)42-24-4-2-1-3-22(24)26-23(27(43-35-26)17-5-6-17)16-41-21-13-19-8-9-20(14-21)36(19)25-10-7-18(15-34-25)28(37)33-11-12-44(38,39)40/h1-4,7,10,15,17,19-21H,5-6,8-9,11-14,16H2,(H,33,37)(H,38,39,40)/t19-,20?,21?/m0/s1.

What are the key properties of 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid?

2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid has a molecular weight of 636.65 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 118422148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).