9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine

C28H30F3N7O2 — CID 46206648

About 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine

9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 46206648) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

• Compound Name: 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine
• PubChem CID: 46206648
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine
• SMILES: Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NC2CC3CCCC(C2)N3C)nc1
• InChI: InChI=1S/C28H30F3N7O2/c1-17-12-24(27-34-26(36-40-27)19-7-9-23(10-8-19)39-28(29,30)31)35-38(17)16-18-6-11-25(32-15-18)33-20-13-21-4-3-5-22(14-20)37(21)2/h6-12,15,20-22H,3-5,13-14,16H2,1-2H3,(H,32,33)
• InChIKey: VVFUWCLEAXEGKP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?

The IUPAC name of 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 46206648) is 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine.

What is the SMILES notation for 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?

The canonical SMILES for 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(NC2CC3CCCC(C2)N3C)nc1.

What is the InChIKey of 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?

The InChIKey is VVFUWCLEAXEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-17-12-24(27-34-26(36-40-27)19-7-9-23(10-8-19)39-28(29,30)31)35-38(17)16-18-6-11-25(32-15-18)33-20-13-21-4-3-5-22(14-20)37(21)2/h6-12,15,20-22H,3-5,13-14,16H2,1-2H3,(H,32,33).

What are the key properties of 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine?

9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 553.59 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 46206648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).