(1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine

C22H24F6N8O — CID 162607048

About (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine

(1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine (PubChem CID 162607048) has the molecular formula C22H24F6N8O and a molecular weight of 530.48 g/mol. Its IUPAC name is (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine.

Molecular Properties

• Compound Name: (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine
• PubChem CID: 162607048
• Molecular Formula: C22H24F6N8O
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.20
• IUPAC Name: (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine
• SMILES: Cc1ccc(OCC(F)(F)F)n2nc(N[C@@]3(N)[C@H]4CC[C@]3(N)CN(c3ccnc(C(F)(F)F)c3)C4)nc12
• InChI: InChI=1S/C22H24F6N8O/c1-12-2-3-16(37-11-20(23,24)25)36-17(12)32-18(34-36)33-21(30)13-4-6-19(21,29)10-35(9-13)14-5-7-31-15(8-14)22(26,27)28/h2-3,5,7-8,13H,4,6,9-11,29-30H2,1H3,(H,33,34)/t13-,19-,21-/m0/s1
• InChIKey: DQPQEAXUCKJCSB-LPLGYCIKSA-N
• XLogP: 3.09
• TPSA: 119.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine?

The IUPAC name of (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine (CID 162607048) is (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine.

What is the SMILES notation for (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine?

The canonical SMILES for (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine is Cc1ccc(OCC(F)(F)F)n2nc(N[C@@]3(N)[C@H]4CC[C@]3(N)CN(c3ccnc(C(F)(F)F)c3)C4)nc12.

What is the InChIKey of (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine?

The InChIKey is DQPQEAXUCKJCSB-LPLGYCIKSA-N. The full InChI is InChI=1S/C22H24F6N8O/c1-12-2-3-16(37-11-20(23,24)25)36-17(12)32-18(34-36)33-21(30)13-4-6-19(21,29)10-35(9-13)14-5-7-31-15(8-14)22(26,27)28/h2-3,5,7-8,13H,4,6,9-11,29-30H2,1H3,(H,33,34)/t13-,19-,21-/m0/s1.

What are the key properties of (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine?

(1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine has a molecular weight of 530.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S)-8-N'-[8-methyl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane-1,8,8-triamine is sourced from PubChem (CID 162607048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).