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

C33H33F3N8O3 — CID 155126703

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

8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126703) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126703
• Molecular Formula: C33H33F3N8O3
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.26
• IUPAC Name: 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(-c3ccc4cc[nH]c4c3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C33H33F3N8O3/c1-19-7-11-44(42-19)26-15-22(21-3-2-20-6-10-38-24(20)14-21)4-5-23(26)29(33(34,35)36)47-28-16-27(40-31(37)41-28)43-12-8-32(9-13-43)17-25(30(45)46)39-18-32/h2-7,10-11,14-16,25,29,38-39H,8-9,12-13,17-18H2,1H3,(H,45,46)(H2,37,40,41)
• InChIKey: DUGNVNPRIOAWTP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 147.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126703) is 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(-c3ccc4cc[nH]c4c3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.

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

The InChIKey is DUGNVNPRIOAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-19-7-11-44(42-19)26-15-22(21-3-2-20-6-10-38-24(20)14-21)4-5-23(26)29(33(34,35)36)47-28-16-27(40-31(37)41-28)43-12-8-32(9-13-43)17-25(30(45)46)39-18-32/h2-7,10-11,14-16,25,29,38-39H,8-9,12-13,17-18H2,1H3,(H,45,46)(H2,37,40,41).

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

8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 646.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[4-(1H-indol-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).