(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

C26H34F3N5O5 — CID 171694504

About (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid

(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171694504) has the molecular formula C26H34F3N5O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 171694504
• Molecular Formula: C26H34F3N5O5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.25
• IUPAC Name: (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid
• SMILES: CCOCC(=O)N1C[C@@H](c2ccnn2C(C)C)[C@@]2(CCCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N5O3.C2HF3O2/c1-4-32-16-22(30)28-15-20(21-9-12-26-29(21)18(2)3)24(17-28)10-7-13-27(23(24)31)14-19-8-5-6-11-25-19;3-2(4,5)1(6)7/h5-6,8-9,11-12,18,20H,4,7,10,13-17H2,1-3H3;(H,6,7)/t20-,24+;/m0./s1
• InChIKey: HMVRZRFBYCNUQO-CELUQASASA-N
• XLogP: 3.26
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid (CID 171694504) is (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is CCOCC(=O)N1C[C@@H](c2ccnn2C(C)C)[C@@]2(CCCN(Cc3ccccn3)C2=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is HMVRZRFBYCNUQO-CELUQASASA-N. The full InChI is InChI=1S/C24H33N5O3.C2HF3O2/c1-4-32-16-22(30)28-15-20(21-9-12-26-29(21)18(2)3)24(17-28)10-7-13-27(23(24)31)14-19-8-5-6-11-25-19;3-2(4,5)1(6)7/h5-6,8-9,11-12,18,20H,4,7,10,13-17H2,1-3H3;(H,6,7)/t20-,24+;/m0./s1.

What are the key properties of (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid?

(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).