(4S,5S)-2-acetyl-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)

C₂₆H₃₁F₆N₅O₆ — CID 155866614

About (4S,5S)-2-acetyl-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-acetyl-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 155866614) has the molecular formula C₂₆H₃₁F₆N₅O₆ and a molecular weight of 623.55 g/mol. Its IUPAC name is (4S,5S)-2-acetyl-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-acetyl-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: 155866614
• Molecular Formula: C₂₆H₃₁F₆N₅O₆
• Molecular Weight: 623.55 g/mol
• Exact Mass: 623.22
• IUPAC Name: (4S,5S)-2-acetyl-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: CC(=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/C22H29N5O2.2C2HF3O2/c1-16(2)27-20(7-10-24-27)19-14-26(17(3)28)15-22(19)8-5-11-25(21(22)29)13-18-6-4-9-23-12-18;2*3-2(4,5)1(6)7/h4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1-3H3;2*(H,6,7)/t19-,22+;;/m0../s1
• InChIKey: GLOFAIMOITXRDP-LAPXUXECSA-N
• XLogP: 3.88
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-acetyl-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-acetyl-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 155866614) is (4S,5S)-2-acetyl-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-acetyl-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-acetyl-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 CC(=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-acetyl-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 GLOFAIMOITXRDP-LAPXUXECSA-N. The full InChI is InChI=1S/C22H29N5O2.2C2HF3O2/c1-16(2)27-20(7-10-24-27)19-14-26(17(3)28)15-22(19)8-5-11-25(21(22)29)13-18-6-4-9-23-12-18;2*3-2(4,5)1(6)7/h4,6-7,9-10,12,16,19H,5,8,11,13-15H2,1-3H3;2*(H,6,7)/t19-,22+;;/m0../s1.

What are the key properties of (4S,5S)-2-acetyl-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-acetyl-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 623.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-acetyl-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 155866614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155866614 — identifiers, structure, computed properties (public domain)

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