7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C23H25F3N8O2 — CID 170201087

About 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 170201087) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

• Compound Name: 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• PubChem CID: 170201087
• Molecular Formula: C23H25F3N8O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.21
• IUPAC Name: 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• SMILES: CCn1nc(C(F)(F)F)cc1Oc1ccc(CNc2nc3c4c(n2)N(C)C(C)C(=O)N4CCC3)cn1
• InChI: InChI=1S/C23H25F3N8O2/c1-4-34-18(10-16(31-34)23(24,25)26)36-17-8-7-14(11-27-17)12-28-22-29-15-6-5-9-33-19(15)20(30-22)32(3)13(2)21(33)35/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,28,29,30)
• InChIKey: KXKLJVUIFPZUED-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The IUPAC name of 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 170201087) is 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

What is the SMILES notation for 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The canonical SMILES for 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CCn1nc(C(F)(F)F)cc1Oc1ccc(CNc2nc3c4c(n2)N(C)C(C)C(=O)N4CCC3)cn1.

What is the InChIKey of 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The InChIKey is KXKLJVUIFPZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-4-34-18(10-16(31-34)23(24,25)26)36-17-8-7-14(11-27-17)12-28-22-29-15-6-5-9-33-19(15)20(30-22)32(3)13(2)21(33)35/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,28,29,30).

What are the key properties of 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 502.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 170201087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).