N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide

C28H35F4N5O2 — CID 68880323

About N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide

N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide (PubChem CID 68880323) has the molecular formula C28H35F4N5O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide
• PubChem CID: 68880323
• Molecular Formula: C28H35F4N5O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide
• SMILES: CC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)CC(F)(F)F)c3cccc(F)c3)c2C1
• InChI: InChI=1S/C28H35F4N5O2/c1-17-33-25-8-10-35(18(2)38)16-26(25)37(17)23-13-21-6-7-22(14-23)36(21)11-9-24(19-4-3-5-20(29)12-19)34-27(39)15-28(30,31)32/h3-5,12,21-24H,6-11,13-16H2,1-2H3,(H,34,39)/t21-,22+,23?,24-/m0/s1
• InChIKey: JWDQTULSGPJSIW-UZLDWMDBSA-N
• XLogP: 4.60
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide (CID 68880323) is N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide is CC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)CC(F)(F)F)c3cccc(F)c3)c2C1.

What is the InChIKey of N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide?

The InChIKey is JWDQTULSGPJSIW-UZLDWMDBSA-N. The full InChI is InChI=1S/C28H35F4N5O2/c1-17-33-25-8-10-35(18(2)38)16-26(25)37(17)23-13-21-6-7-22(14-23)36(21)11-9-24(19-4-3-5-20(29)12-19)34-27(39)15-28(30,31)32/h3-5,12,21-24H,6-11,13-16H2,1-2H3,(H,34,39)/t21-,22+,23?,24-/m0/s1.

What are the key properties of N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide?

N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide has a molecular weight of 549.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(1S,5R)-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]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 68880323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).