4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C29H33F3N6O4 — CID 145083576

About 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 145083576) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 145083576
• Molecular Formula: C29H33F3N6O4
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.25
• IUPAC Name: 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CCc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1cnc(OCCCOC(C)(C)O)nc1)C1CCN2C1
• InChI: InChI=1S/C29H33F3N6O4/c1-4-18-14-23-25(36-24(18)19-7-5-8-20(13-19)29(30,31)32)38(22-9-10-37(23)17-22)27(39)35-21-15-33-26(34-16-21)41-11-6-12-42-28(2,3)40/h5,7-8,13-16,22,40H,4,6,9-12,17H2,1-3H3,(H,35,39)
• InChIKey: HWBLRTNVYKMCSP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 145083576) is 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1cnc(OCCCOC(C)(C)O)nc1)C1CCN2C1.

What is the InChIKey of 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is HWBLRTNVYKMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-4-18-14-23-25(36-24(18)19-7-5-8-20(13-19)29(30,31)32)38(22-9-10-37(23)17-22)27(39)35-21-15-33-26(34-16-21)41-11-6-12-42-28(2,3)40/h5,7-8,13-16,22,40H,4,6,9-12,17H2,1-3H3,(H,35,39).

What are the key properties of 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[2-[3-(2-hydroxypropan-2-yloxy)propoxy]pyrimidin-5-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 145083576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).