8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C33H35F4N7O4 — CID 155126497

About 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126497) has the molecular formula C33H35F4N7O4 and a molecular weight of 669.68 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126497
• Molecular Formula: C33H35F4N7O4
• Molecular Weight: 669.68 g/mol
• Exact Mass: 669.27
• IUPAC Name: 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CNC(C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1F
• InChI: InChI=1S/C33H35F4N7O4/c1-3-47-26-7-5-20(14-23(26)34)21-4-6-22(25(15-21)44-11-8-19(2)42-44)29(33(35,36)37)48-28-16-27(40-31(38)41-28)43-12-9-32(10-13-43)17-24(30(45)46)39-18-32/h4-8,11,14-16,24,29,39H,3,9-10,12-13,17-18H2,1-2H3,(H,45,46)(H2,38,40,41)
• InChIKey: RQTUUXWADTWFPN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126497) is 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CNC(C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1F.

What is the InChIKey of 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is RQTUUXWADTWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N7O4/c1-3-47-26-7-5-20(14-23(26)34)21-4-6-22(25(15-21)44-11-8-19(2)42-44)29(33(35,36)37)48-28-16-27(40-31(38)41-28)43-12-9-32(10-13-43)17-24(30(45)46)39-18-32/h4-8,11,14-16,24,29,39H,3,9-10,12-13,17-18H2,1-2H3,(H,45,46)(H2,38,40,41).

What are the key properties of 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 669.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[1-[4-(4-ethoxy-3-fluorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).