5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C25H33F3N6O — CID 123245914

About 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 123245914) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
• PubChem CID: 123245914
• Molecular Formula: C25H33F3N6O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.27
• IUPAC Name: 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
• SMILES: CCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1C2CC(N3CC4CC3CN4C)CC21
• InChI: InChI=1S/C25H33F3N6O/c1-4-13(2)34-21(9-20(31-34)14-5-22(24(29)30-10-14)35-25(26,27)28)23-18-7-15(8-19(18)23)33-12-16-6-17(33)11-32(16)3/h5,9-10,13,15-19,23H,4,6-8,11-12H2,1-3H3,(H2,29,30)
• InChIKey: YLVAKCXGXMSSET-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The IUPAC name of 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 123245914) is 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

What is the SMILES notation for 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The canonical SMILES for 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1C2CC(N3CC4CC3CN4C)CC21.

What is the InChIKey of 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

The InChIKey is YLVAKCXGXMSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-4-13(2)34-21(9-20(31-34)14-5-22(24(29)30-10-14)35-25(26,27)28)23-18-7-15(8-19(18)23)33-12-16-6-17(33)11-32(16)3/h5,9-10,13,15-19,23H,4,6-8,11-12H2,1-3H3,(H2,29,30).

What are the key properties of 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?

5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 490.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-butan-2-yl-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 123245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).