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

C32H35F3N8O4 — CID 155126790

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

(3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126790) has the molecular formula C32H35F3N8O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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: (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126790
• Molecular Formula: C32H35F3N8O4
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.27
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cn1
• InChI: InChI=1S/C32H35F3N8O4/c1-3-46-26-7-5-21(17-37-26)20-4-6-22(24(14-20)43-11-8-19(2)41-43)28(32(33,34)35)47-27-15-25(39-30(36)40-27)42-12-9-31(10-13-42)16-23(29(44)45)38-18-31/h4-8,11,14-15,17,23,28,38H,3,9-10,12-13,16,18H2,1-2H3,(H,44,45)(H2,36,39,40)/t23-,28?/m0/s1
• InChIKey: SJBPMKPRXOSISV-UHFKCPIBSA-N
• XLogP: 4.73
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126790) is (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cn1.

What is the InChIKey of (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 SJBPMKPRXOSISV-UHFKCPIBSA-N. The full InChI is InChI=1S/C32H35F3N8O4/c1-3-46-26-7-5-21(17-37-26)20-4-6-22(24(14-20)43-11-8-19(2)41-43)28(32(33,34)35)47-27-15-25(39-30(36)40-27)42-12-9-31(10-13-42)16-23(29(44)45)38-18-31/h4-8,11,14-15,17,23,28,38H,3,9-10,12-13,16,18H2,1-2H3,(H,44,45)(H2,36,39,40)/t23-,28?/m0/s1.

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

(3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 652.68 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[1-[4-(6-ethoxy-3-pyridinyl)-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 155126790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).