(4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C21H22F6N4O6S — CID 155848909

About (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

(4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848909) has the molecular formula C21H22F6N4O6S and a molecular weight of 572.48 g/mol. Its IUPAC name is (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848909
• Molecular Formula: C21H22F6N4O6S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 572.12
• IUPAC Name: (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC[C@@H](COc2cccnc2)[C@]12CCN(Cc1nccs1)C2
• InChI: InChI=1S/C17H20N4O2S.2C2HF3O2/c22-16-17(3-6-21(12-17)10-15-19-5-7-24-15)13(8-20-16)11-23-14-2-1-4-18-9-14;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,13H,3,6,8,10-12H2,(H,20,22);2*(H,6,7)/t13-,17+;;/m0../s1
• InChIKey: LYZOLUKQHLEXDI-YUANJJMISA-N
• XLogP: 2.82
• TPSA: 141.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155848909) is (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1NC[C@@H](COc2cccnc2)[C@]12CCN(Cc1nccs1)C2.

What is the InChIKey of (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LYZOLUKQHLEXDI-YUANJJMISA-N. The full InChI is InChI=1S/C17H20N4O2S.2C2HF3O2/c22-16-17(3-6-21(12-17)10-15-19-5-7-24-15)13(8-20-16)11-23-14-2-1-4-18-9-14;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,13H,3,6,8,10-12H2,(H,20,22);2*(H,6,7)/t13-,17+;;/m0../s1.

What are the key properties of (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-(pyridin-3-yloxymethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).