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

C31H40F3N7O3 — CID 146190753

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

8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190753) has the molecular formula C31H40F3N7O3 and a molecular weight of 615.70 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190753
• Molecular Formula: C31H40F3N7O3
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.31
• IUPAC Name: 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4CC)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
• InChI: InChI=1S/C31H40F3N7O3/c1-4-6-7-20-8-9-21(23(16-20)41-13-10-19(3)39-41)27(31(32,33)34)44-26-17-25(37-29(35)38-26)40-14-11-30(12-15-40)18-22(28(42)43)36-24(30)5-2/h8-10,13,16-17,22,24,27,36H,4-7,11-12,14-15,18H2,1-3H3,(H,42,43)(H2,35,37,38)/t22?,24?,27-/m1/s1
• InChIKey: MJDGDMDDOLWILA-AAMMUFPOSA-N
• XLogP: 5.39
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190753) is 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4CC)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.

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

The InChIKey is MJDGDMDDOLWILA-AAMMUFPOSA-N. The full InChI is InChI=1S/C31H40F3N7O3/c1-4-6-7-20-8-9-21(23(16-20)41-13-10-19(3)39-41)27(31(32,33)34)44-26-17-25(37-29(35)38-26)40-14-11-30(12-15-40)18-22(28(42)43)36-24(30)5-2/h8-10,13,16-17,22,24,27,36H,4-7,11-12,14-15,18H2,1-3H3,(H,42,43)(H2,35,37,38)/t22?,24?,27-/m1/s1.

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

8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 615.70 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-1-[4-butyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).