7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H21F3N4O4 — CID 155863162

About 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155863162) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155863162
• Molecular Formula: C20H21F3N4O4
• Molecular Weight: 438.41 g/mol
• Exact Mass: 438.15
• IUPAC Name: 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cccc1C(=O)N1CCC2(CC(=O)N(c3ccccn3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N4O2.C2HF3O2/c1-20-9-4-5-14(20)17(24)21-10-7-18(12-21)11-16(23)22(13-18)15-6-2-3-8-19-15;3-2(4,5)1(6)7/h2-6,8-9H,7,10-13H2,1H3;(H,6,7)
• InChIKey: CIYABRTVYHWPIE-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155863162) is 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1CCC2(CC(=O)N(c3ccccn3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is CIYABRTVYHWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C2HF3O2/c1-20-9-4-5-14(20)17(24)21-10-7-18(12-21)11-16(23)22(13-18)15-6-2-3-8-19-15;3-2(4,5)1(6)7/h2-6,8-9H,7,10-13H2,1H3;(H,6,7).

What are the key properties of 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).