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

C23H21F7N4O7 — CID 155866871

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

(4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155866871) has the molecular formula C23H21F7N4O7 and a molecular weight of 598.43 g/mol. Its IUPAC name is (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155866871
• Molecular Formula: C23H21F7N4O7
• Molecular Weight: 598.43 g/mol
• Exact Mass: 598.13
• IUPAC Name: (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-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=C(c1ccnc(F)c1)N1CC[C@]2(C1)C(=O)NC[C@H]2COc1ccccn1
• InChI: InChI=1S/C19H19FN4O3.2C2HF3O2/c20-15-9-13(4-7-21-15)17(25)24-8-5-19(12-24)14(10-23-18(19)26)11-27-16-3-1-2-6-22-16;2*3-2(4,5)1(6)7/h1-4,6-7,9,14H,5,8,10-12H2,(H,23,26);2*(H,6,7)/t14-,19+;;/m0../s1
• InChIKey: JQFRKFSWNGNJGU-YRRRDGBXSA-N
• XLogP: 2.54
• TPSA: 159.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155866871) is (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-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=C(c1ccnc(F)c1)N1CC[C@]2(C1)C(=O)NC[C@H]2COc1ccccn1.

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

The InChIKey is JQFRKFSWNGNJGU-YRRRDGBXSA-N. The full InChI is InChI=1S/C19H19FN4O3.2C2HF3O2/c20-15-9-13(4-7-21-15)17(25)24-8-5-19(12-24)14(10-23-18(19)26)11-27-16-3-1-2-6-22-16;2*3-2(4,5)1(6)7/h1-4,6-7,9,14H,5,8,10-12H2,(H,23,26);2*(H,6,7)/t14-,19+;;/m0../s1.

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

(4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-(2-fluoropyridine-4-carbonyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155866871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).