2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

C19H22F4N4O4 — CID 118742782

About 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742782) has the molecular formula C19H22F4N4O4 and a molecular weight of 446.40 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118742782
• Molecular Formula: C19H22F4N4O4
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1CN(c2ncc(F)cn2)CC12CCOCC2)N1CC=CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21FN4O2.C2HF3O2/c18-13-9-19-16(20-10-13)22-11-14(15(23)21-5-1-2-6-21)17(12-22)3-7-24-8-4-17;3-2(4,5)1(6)7/h1-2,9-10,14H,3-8,11-12H2;(H,6,7)
• InChIKey: FOGWFBOZEFNDCR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742782) is 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CN(c2ncc(F)cn2)CC12CCOCC2)N1CC=CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is FOGWFBOZEFNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2.C2HF3O2/c18-13-9-19-16(20-10-13)22-11-14(15(23)21-5-1-2-6-21)17(12-22)3-7-24-8-4-17;3-2(4,5)1(6)7/h1-2,9-10,14H,3-8,11-12H2;(H,6,7).

What are the key properties of 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?

2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).