1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid

C21H24F4N4O4S — CID 155856386

IUPAC1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)NCCn1c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C19H23FN4O2S.C2HF3O2/c20-15-3-1-14(2-4-15)17-13-21-18-19(22-9-12-24(17)18)7-10-23(11-8-19)27(25,26)16-5-6-16;3-2(4,5)1(6)7/h1-4,13,16,22H,5-12H2;(H,6,7)
InChIKeyNHJUQUYAQVMXBB-UHFFFAOYSA-N
MW504.51 g/mol
LogP2.71
Rot. Bonds3

About 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid

1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155856386) has the molecular formula C21H24F4N4O4S and a molecular weight of 504.51 g/mol. Its IUPAC name is 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155856386
Molecular FormulaC21H24F4N4O4S
Molecular Weight504.51 g/mol
Exact Mass504.15
IUPAC Name1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)NCCn1c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C19H23FN4O2S.C2HF3O2/c20-15-3-1-14(2-4-15)17-13-21-18-19(22-9-12-24(17)18)7-10-23(11-8-19)27(25,26)16-5-6-16;3-2(4,5)1(6)7/h1-4,13,16,22H,5-12H2;(H,6,7)
InChIKeyNHJUQUYAQVMXBB-UHFFFAOYSA-N
XLogP2.71
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155856386) is 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)NCCn1c(-c3ccc(F)cc3)cnc12.
What is the InChIKey of 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is NHJUQUYAQVMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S.C2HF3O2/c20-15-3-1-14(2-4-15)17-13-21-18-19(22-9-12-24(17)18)7-10-23(11-8-19)27(25,26)16-5-6-16;3-2(4,5)1(6)7/h1-4,13,16,22H,5-12H2;(H,6,7).
What are the key properties of 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 504.51 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclopropylsulfonyl-3-(4-fluorophenyl)spiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).