1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid

C21H27F3N6O5S — CID 155842231

IUPAC1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O3S.C2HF3O2/c1-14(26)25-10-9-24-17(15-11-21-22(2)13-15)12-20-18(24)19(25)5-7-23(8-6-19)29(27,28)16-3-4-16;3-2(4,5)1(6)7/h11-13,16H,3-10H2,1-2H3;(H,6,7)
InChIKeyJYNBJUXFCZNVPI-UHFFFAOYSA-N
MW532.55 g/mol
LogP1.56
Rot. Bonds3

About 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid

1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842231) has the molecular formula C21H27F3N6O5S and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155842231
Molecular FormulaC21H27F3N6O5S
Molecular Weight532.55 g/mol
Exact Mass532.17
IUPAC Name1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O3S.C2HF3O2/c1-14(26)25-10-9-24-17(15-11-21-22(2)13-15)12-20-18(24)19(25)5-7-23(8-6-19)29(27,28)16-3-4-16;3-2(4,5)1(6)7/h11-13,16H,3-10H2,1-2H3;(H,6,7)
InChIKeyJYNBJUXFCZNVPI-UHFFFAOYSA-N
XLogP1.56
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155842231) is 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JYNBJUXFCZNVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S.C2HF3O2/c1-14(26)25-10-9-24-17(15-11-21-22(2)13-15)12-20-18(24)19(25)5-7-23(8-6-19)29(27,28)16-3-4-16;3-2(4,5)1(6)7/h11-13,16H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 532.55 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).