1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one

C23H26F4N4O3S — CID 70312259

About 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one

1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one (PubChem CID 70312259) has the molecular formula C23H26F4N4O3S and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one
• PubChem CID: 70312259
• Molecular Formula: C23H26F4N4O3S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCS(=O)(=O)c1nccc(CF)n1
• InChI: InChI=1S/C23H26F4N4O3S/c24-12-15-3-5-29-23(30-15)35(33,34)6-4-22(32)31-16-1-2-17(31)8-14(7-16)21(28)10-13-9-19(26)20(27)11-18(13)25/h3,5,9,11,14,16-17,21H,1-2,4,6-8,10,12,28H2/t14?,16?,17?,21-/m1/s1
• InChIKey: YWIGLYDAECKPDY-AAOZJTJOSA-N
• XLogP: 2.87
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one?

The IUPAC name of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one (CID 70312259) is 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one.

What is the SMILES notation for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one?

The canonical SMILES for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CCS(=O)(=O)c1nccc(CF)n1.

What is the InChIKey of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one?

The InChIKey is YWIGLYDAECKPDY-AAOZJTJOSA-N. The full InChI is InChI=1S/C23H26F4N4O3S/c24-12-15-3-5-29-23(30-15)35(33,34)6-4-22(32)31-16-1-2-17(31)8-14(7-16)21(28)10-13-9-19(26)20(27)11-18(13)25/h3,5,9,11,14,16-17,21H,1-2,4,6-8,10,12,28H2/t14?,16?,17?,21-/m1/s1.

What are the key properties of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one?

1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one has a molecular weight of 514.55 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-[4-(fluoromethyl)pyrimidin-2-yl]sulfonylpropan-1-one is sourced from PubChem (CID 70312259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).