[5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate

C26H30F3N3O5S — CID 175878812

About [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate

[5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 175878812) has the molecular formula C26H30F3N3O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate
• PubChem CID: 175878812
• Molecular Formula: C26H30F3N3O5S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.19
• IUPAC Name: [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate
• SMILES: Cc1ccc(OC[C@@H]2CCN2C)cc1C(=O)NC1(c2cc(OS(=O)(=O)C(F)(F)F)cc3c2CCCN3)CC1
• InChI: InChI=1S/C26H30F3N3O5S/c1-16-5-6-18(36-15-17-7-11-32(17)2)12-21(16)24(33)31-25(8-9-25)22-13-19(37-38(34,35)26(27,28)29)14-23-20(22)4-3-10-30-23/h5-6,12-14,17,30H,3-4,7-11,15H2,1-2H3,(H,31,33)/t17-/m0/s1
• InChIKey: FTGFXXUVBDAEDW-KRWDZBQOSA-N
• XLogP: 4.08
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate?

The IUPAC name of [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate (CID 175878812) is [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate.

What is the SMILES notation for [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate?

The canonical SMILES for [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate is Cc1ccc(OC[C@@H]2CCN2C)cc1C(=O)NC1(c2cc(OS(=O)(=O)C(F)(F)F)cc3c2CCCN3)CC1.

What is the InChIKey of [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate?

The InChIKey is FTGFXXUVBDAEDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F3N3O5S/c1-16-5-6-18(36-15-17-7-11-32(17)2)12-21(16)24(33)31-25(8-9-25)22-13-19(37-38(34,35)26(27,28)29)14-23-20(22)4-3-10-30-23/h5-6,12-14,17,30H,3-4,7-11,15H2,1-2H3,(H,31,33)/t17-/m0/s1.

What are the key properties of [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate?

[5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 553.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-[[2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]benzoyl]amino]cyclopropyl]-1,2,3,4-tetrahydroquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175878812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).