8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H36F3N7O5 — CID 135323485

About 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 135323485) has the molecular formula C30H36F3N7O5 and a molecular weight of 631.66 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 135323485
• Molecular Formula: C30H36F3N7O5
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.27
• IUPAC Name: 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCOC(=O)CCc1ccc(-n2ccc(C)n2)c(C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N7O5/c1-3-44-25(41)7-5-19-4-6-22(40-11-8-18(2)38-40)20(14-19)26(30(31,32)33)45-24-15-23(36-28(34)37-24)39-12-9-29(10-13-39)16-21(27(42)43)35-17-29/h4,6,8,11,14-15,21,26,35H,3,5,7,9-10,12-13,16-17H2,1-2H3,(H,42,43)(H2,34,36,37)
• InChIKey: SNLSFLASTMTRKP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 135323485) is 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOC(=O)CCc1ccc(-n2ccc(C)n2)c(C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.

What is the InChIKey of 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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 SNLSFLASTMTRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O5/c1-3-44-25(41)7-5-19-4-6-22(40-11-8-18(2)38-40)20(14-19)26(30(31,32)33)45-24-15-23(36-28(34)37-24)39-12-9-29(10-13-39)16-21(27(42)43)35-17-29/h4,6,8,11,14-15,21,26,35H,3,5,7,9-10,12-13,16-17H2,1-2H3,(H,42,43)(H2,34,36,37).

What are the key properties of 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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-[5-(3-ethoxy-3-oxopropyl)-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 631.66 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[1-[5-(3-ethoxy-3-oxopropyl)-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 135323485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).