8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H34F3N5O4 — CID 146190865

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

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190865) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190865
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4cccc(OC)c4)cc3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C30H34F3N5O4/c1-3-23-29(17-22(35-23)27(39)40)11-13-38(14-12-29)24-16-25(37-28(34)36-24)42-26(30(31,32)33)19-9-7-18(8-10-19)20-5-4-6-21(15-20)41-2/h4-10,15-16,22-23,26,35H,3,11-14,17H2,1-2H3,(H,39,40)(H2,34,36,37)/t22?,23?,26-/m1/s1
• InChIKey: PZSIIWBLIWCHCD-QGPIEZSZSA-N
• XLogP: 5.23
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190865) is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]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)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4cccc(OC)c4)cc3)C(F)(F)F)nc(N)n1)CC2.

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

The InChIKey is PZSIIWBLIWCHCD-QGPIEZSZSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-3-23-29(17-22(35-23)27(39)40)11-13-38(14-12-29)24-16-25(37-28(34)36-24)42-26(30(31,32)33)19-9-7-18(8-10-19)20-5-4-6-21(15-20)41-2/h4-10,15-16,22-23,26,35H,3,11-14,17H2,1-2H3,(H,39,40)(H2,34,36,37)/t22?,23?,26-/m1/s1.

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

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 585.63 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).