(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C25H26ClF3N6 — CID 159347322

About (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 159347322) has the molecular formula C25H26ClF3N6 and a molecular weight of 502.97 g/mol. Its IUPAC name is (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

• Compound Name: (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• PubChem CID: 159347322
• Molecular Formula: C25H26ClF3N6
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.19
• IUPAC Name: (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• SMILES: Fc1ccc([C@H]2CCCCn3nc(CC4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F
• InChI: InChI=1S/C25H26ClF3N6/c26-20-10-22(31-13-30-20)34-11-14-4-5-15(12-34)18(14)9-21-32-25-17(3-1-2-8-35(25)33-21)16-6-7-19(27)24(29)23(16)28/h6-7,10,13-15,17-18H,1-5,8-9,11-12H2/t14-,15+,17-,18?/m1/s1
• InChIKey: GTPLLPZHOHFLAL-FZBAJKBMSA-N
• XLogP: 5.16
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The IUPAC name of (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 159347322) is (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

What is the SMILES notation for (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The canonical SMILES for (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Fc1ccc([C@H]2CCCCn3nc(CC4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F.

What is the InChIKey of (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The InChIKey is GTPLLPZHOHFLAL-FZBAJKBMSA-N. The full InChI is InChI=1S/C25H26ClF3N6/c26-20-10-22(31-13-30-20)34-11-14-4-5-15(12-34)18(14)9-21-32-25-17(3-1-2-8-35(25)33-21)16-6-7-19(27)24(29)23(16)28/h6-7,10,13-15,17-18H,1-5,8-9,11-12H2/t14-,15+,17-,18?/m1/s1.

What are the key properties of (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 502.97 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 159347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).