[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid

C26H34FN5O3 — CID 68880009

About [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid

[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid (PubChem CID 68880009) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid
• PubChem CID: 68880009
• Molecular Formula: C26H34FN5O3
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.26
• IUPAC Name: [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid
• SMILES: CC(=O)N1CCc2nc(C)n(C3CC4CCC(C3)N4CC[C@H](NC(=O)O)c3cccc(F)c3)c2C1
• InChI: InChI=1S/C26H34FN5O3/c1-16-28-24-8-10-30(17(2)33)15-25(24)32(16)22-13-20-6-7-21(14-22)31(20)11-9-23(29-26(34)35)18-4-3-5-19(27)12-18/h3-5,12,20-23,29H,6-11,13-15H2,1-2H3,(H,34,35)/t20?,21?,22?,23-/m0/s1
• InChIKey: LUZMXZRJZDLFHE-JVLTXYAPSA-N
• XLogP: 3.80
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid?

The IUPAC name of [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid (CID 68880009) is [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid.

What is the SMILES notation for [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid?

The canonical SMILES for [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid is CC(=O)N1CCc2nc(C)n(C3CC4CCC(C3)N4CC[C@H](NC(=O)O)c3cccc(F)c3)c2C1.

What is the InChIKey of [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid?

The InChIKey is LUZMXZRJZDLFHE-JVLTXYAPSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-16-28-24-8-10-30(17(2)33)15-25(24)32(16)22-13-20-6-7-21(14-22)31(20)11-9-23(29-26(34)35)18-4-3-5-19(27)12-18/h3-5,12,20-23,29H,6-11,13-15H2,1-2H3,(H,34,35)/t20?,21?,22?,23-/m0/s1.

What are the key properties of [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid?

[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid has a molecular weight of 483.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]carbamic acid is sourced from PubChem (CID 68880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).