[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C25H30F6N4O5 — CID 118746287

About [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746287) has the molecular formula C25H30F6N4O5 and a molecular weight of 580.53 g/mol. Its IUPAC name is [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746287
• Molecular Formula: C25H30F6N4O5
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.21
• IUPAC Name: [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cccc1CN1CCC2(CCCN(C(=O)c3cccnc3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O.2C2HF3O2/c1-23-11-3-6-19(23)16-24-13-8-21(9-14-24)7-4-12-25(17-21)20(26)18-5-2-10-22-15-18;2*3-2(4,5)1(6)7/h2-3,5-6,10-11,15H,4,7-9,12-14,16-17H2,1H3;2*(H,6,7)
• InChIKey: XISZBDNWVVCOEP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746287) is [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1cccc1CN1CCC2(CCCN(C(=O)c3cccnc3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XISZBDNWVVCOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2C2HF3O2/c1-23-11-3-6-19(23)16-24-13-8-21(9-14-24)7-4-12-25(17-21)20(26)18-5-2-10-22-15-18;2*3-2(4,5)1(6)7/h2-3,5-6,10-11,15H,4,7-9,12-14,16-17H2,1H3;2*(H,6,7).

What are the key properties of [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).