1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C24H26F3N5O4 — CID 155844213

IUPAC1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2nnc(-c3ccco3)n2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2.C2HF3O2/c1-25-15-19-23-24-21(18-8-5-13-29-18)27(19)22(16-25)9-11-26(12-10-22)20(28)14-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,13H,9-12,14-16H2,1H3;(H,6,7)
InChIKeyLKQJKOCHKUTTRB-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.18
Rot. Bonds3

About 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844213) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID155844213
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Name1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2nnc(-c3ccco3)n2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2.C2HF3O2/c1-25-15-19-23-24-21(18-8-5-13-29-18)27(19)22(16-25)9-11-26(12-10-22)20(28)14-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,13H,9-12,14-16H2,1H3;(H,6,7)
InChIKeyLKQJKOCHKUTTRB-UHFFFAOYSA-N
XLogP3.18
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155842463
cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868643
cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869235
1'-[(3-fluorophenyl)methyl]-3,7-dimethylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155844570
1'-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155850786
1-[3-(furan-2-yl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]-2-phenylethanone
CID 131680955
2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865826
1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386525
2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155862799
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745942

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 155844213) is 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is CN1Cc2nnc(-c3ccco3)n2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LKQJKOCHKUTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C2HF3O2/c1-25-15-19-23-24-21(18-8-5-13-29-18)27(19)22(16-25)9-11-26(12-10-22)20(28)14-17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,13H,9-12,14-16H2,1H3;(H,6,7).
What are the key properties of 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 505.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).