N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C25H24F3N7 — CID 123948773

About N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 123948773) has the molecular formula C25H24F3N7 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 123948773
• Molecular Formula: C25H24F3N7
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: Cc1cc(N2CC3CCCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)ncn1
• InChI: InChI=1S/C25H24F3N7/c1-14-10-20(30-13-29-14)34-11-15-4-2-5-16(12-34)23(15)31-25-32-24-18(6-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h3,6-10,13,15-16,23H,2,4-5,11-12H2,1H3,(H,31,33)
• InChIKey: WHOXOKHMOVCXCC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 71.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 123948773) is N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2CC3CCCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)ncn1.

What is the InChIKey of N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is WHOXOKHMOVCXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7/c1-14-10-20(30-13-29-14)34-11-15-4-2-5-16(12-34)23(15)31-25-32-24-18(6-3-9-35(24)33-25)17-7-8-19(26)22(28)21(17)27/h3,6-10,13,15-16,23H,2,4-5,11-12H2,1H3,(H,31,33).

What are the key properties of N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 479.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 123948773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).