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

C34H33F4N9O4 — CID 155126350

About 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126350) has the molecular formula C34H33F4N9O4 and a molecular weight of 707.69 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126350
• Molecular Formula: C34H33F4N9O4
• Molecular Weight: 707.69 g/mol
• Exact Mass: 707.26
• IUPAC Name: 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(-c3ccc(-c4nnc(C)o4)c(F)c3)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C34H33F4N9O4/c1-18-7-10-47(45-18)26-14-21(20-3-5-22(24(35)13-20)30-44-43-19(2)50-30)4-6-23(26)29(34(36,37)38)51-28-15-27(41-32(39)42-28)46-11-8-33(9-12-46)16-25(31(48)49)40-17-33/h3-7,10,13-15,25,29,40H,8-9,11-12,16-17H2,1-2H3,(H,48,49)(H2,39,41,42)
• InChIKey: TXHVVGWEHCWONF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 170.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126350) is 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(-c3ccc(-c4nnc(C)o4)c(F)c3)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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is TXHVVGWEHCWONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N9O4/c1-18-7-10-47(45-18)26-14-21(20-3-5-22(24(35)13-20)30-44-43-19(2)50-30)4-6-23(26)29(34(36,37)38)51-28-15-27(41-32(39)42-28)46-11-8-33(9-12-46)16-25(31(48)49)40-17-33/h3-7,10,13-15,25,29,40H,8-9,11-12,16-17H2,1-2H3,(H,48,49)(H2,39,41,42).

What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-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-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 707.69 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[4-[3-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).