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

C23H24F6N4O6 — CID 171693538

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

(4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693538) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693538
• Molecular Formula: C23H24F6N4O6
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.16
• IUPAC Name: (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-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](COc2ccccn2)[C@]12CCN(Cc1ccccn1)C2
• InChI: InChI=1S/C19H22N4O2.2C2HF3O2/c24-18-19(7-10-23(14-19)12-16-5-1-3-8-20-16)15(11-22-18)13-25-17-6-2-4-9-21-17;2*3-2(4,5)1(6)7/h1-6,8-9,15H,7,10-14H2,(H,22,24);2*(H,6,7)/t15-,19-;;/m1../s1
• InChIKey: FACFLFIYEQTHPS-LEVQAPRMSA-N
• XLogP: 2.76
• TPSA: 141.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 171693538) is (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-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](COc2ccccn2)[C@]12CCN(Cc1ccccn1)C2.

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

The InChIKey is FACFLFIYEQTHPS-LEVQAPRMSA-N. The full InChI is InChI=1S/C19H22N4O2.2C2HF3O2/c24-18-19(7-10-23(14-19)12-16-5-1-3-8-20-16)15(11-22-18)13-25-17-6-2-4-9-21-17;2*3-2(4,5)1(6)7/h1-6,8-9,15H,7,10-14H2,(H,22,24);2*(H,6,7)/t15-,19-;;/m1../s1.

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

(4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-7-(pyridin-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).