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

C38H44F3N7O5 — CID 140669325

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669325) has the molecular formula C38H44F3N7O5 and a molecular weight of 735.81 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669325
• Molecular Formula: C38H44F3N7O5
• Molecular Weight: 735.81 g/mol
• Exact Mass: 735.34
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCOC(=O)CCc1cccc(-c2ccc(-n3ccc(C)n3)c([C@@H](Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)OCC)C5)nc(N)n3)C(F)(F)F)c2)c1
• InChI: InChI=1S/C38H44F3N7O5/c1-4-51-33(49)12-9-25-7-6-8-26(19-25)27-10-11-30(48-16-13-24(3)46-48)28(20-27)34(38(39,40)41)53-32-21-31(44-36(42)45-32)47-17-14-37(15-18-47)22-29(43-23-37)35(50)52-5-2/h6-8,10-11,13,16,19-21,29,34,43H,4-5,9,12,14-15,17-18,22-23H2,1-3H3,(H2,42,44,45)/t29-,34+/m0/s1
• InChIKey: UPCNODAXGGLJLA-ZBWWXOROSA-N
• XLogP: 5.91
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669325) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)CCc1cccc(-c2ccc(-n3ccc(C)n3)c([C@@H](Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)OCC)C5)nc(N)n3)C(F)(F)F)c2)c1.

What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is UPCNODAXGGLJLA-ZBWWXOROSA-N. The full InChI is InChI=1S/C38H44F3N7O5/c1-4-51-33(49)12-9-25-7-6-8-26(19-25)27-10-11-30(48-16-13-24(3)46-48)28(20-27)34(38(39,40)41)53-32-21-31(44-36(42)45-32)47-17-14-37(15-18-47)22-29(43-23-37)35(50)52-5-2/h6-8,10-11,13,16,19-21,29,34,43H,4-5,9,12,14-15,17-18,22-23H2,1-3H3,(H2,42,44,45)/t29-,34+/m0/s1.

What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 735.81 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-8-[2-amino-6-[(1R)-1-[5-[3-(3-ethoxy-3-oxopropyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).