1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid

C18H24F3N5O4S — CID 118742645

About 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid

1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118742645) has the molecular formula C18H24F3N5O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
• PubChem CID: 118742645
• Molecular Formula: C18H24F3N5O4S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.15
• IUPAC Name: 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3cnn(C)c3)cnc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N5O2S.C2HF3O2/c1-3-24(22,23)20-7-4-16(5-8-20)6-9-21-14(11-17-15(16)21)13-10-18-19(2)12-13;3-2(4,5)1(6)7/h10-12H,3-9H2,1-2H3;(H,6,7)
• InChIKey: GHWHBZFBWCBROA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?

The IUPAC name of 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118742645) is 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?

The canonical SMILES for 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3cnn(C)c3)cnc12.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?

The InChIKey is GHWHBZFBWCBROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S.C2HF3O2/c1-3-24(22,23)20-7-4-16(5-8-20)6-9-21-14(11-17-15(16)21)13-10-18-19(2)12-13;3-2(4,5)1(6)7/h10-12H,3-9H2,1-2H3;(H,6,7).

What are the key properties of 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?

1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 463.48 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).