[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155823422

About [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823422) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155823422
• Molecular Formula: C19H27F3N4O5
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.19
• IUPAC Name: [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N4O3.C2HF3O2/c1-14-10-20(5-7-23-2)11-17(14)12-21(6-8-24-13-17)16(22)15-9-18-3-4-19-15;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-13H2,1-2H3;(H,6,7)/t14-,17+;/m1./s1
• InChIKey: QEJSPVNJFBFOTP-CVLQQERVSA-N
• XLogP: 1.17
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823422) is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnccn3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is QEJSPVNJFBFOTP-CVLQQERVSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-14-10-20(5-7-23-2)11-17(14)12-21(6-8-24-13-17)16(22)15-9-18-3-4-19-15;3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-13H2,1-2H3;(H,6,7)/t14-,17+;/m1./s1.

What are the key properties of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).