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

C28H35F6N5O7 — CID 155866711

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

(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866711) has the molecular formula C28H35F6N5O7 and a molecular weight of 667.60 g/mol. Its IUPAC name is (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866711
• Molecular Formula: C28H35F6N5O7
• Molecular Weight: 667.60 g/mol
• Exact Mass: 667.24
• IUPAC Name: (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCC(=O)N1C[C@@H](c2ccnn2C(C)C)[C@@]2(CCCN(Cc3cccnc3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N5O3.2C2HF3O2/c1-4-32-16-22(30)28-15-20(21-8-11-26-29(21)18(2)3)24(17-28)9-6-12-27(23(24)31)14-19-7-5-10-25-13-19;2*3-2(4,5)1(6)7/h5,7-8,10-11,13,18,20H,4,6,9,12,14-17H2,1-3H3;2*(H,6,7)/t20-,24+;;/m0../s1
• InChIKey: OWRPZLPQIVIFBS-SKDQYKFJSA-N
• XLogP: 3.90
• TPSA: 155.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (CID 155866711) is (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(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-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is CCOCC(=O)N1C[C@@H](c2ccnn2C(C)C)[C@@]2(CCCN(Cc3cccnc3)C2=O)C1.O=C(O)C(F)(F)F.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-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWRPZLPQIVIFBS-SKDQYKFJSA-N. The full InChI is InChI=1S/C24H33N5O3.2C2HF3O2/c1-4-32-16-22(30)28-15-20(21-8-11-26-29(21)18(2)3)24(17-28)9-6-12-27(23(24)31)14-19-7-5-10-25-13-19;2*3-2(4,5)1(6)7/h5,7-8,10-11,13,18,20H,4,6,9,12,14-17H2,1-3H3;2*(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-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-2-(2-ethoxyacetyl)-4-(2-propan-2-ylpyrazol-3-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).