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

C27H31F9N6O6S — CID 155841949

IUPAC7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N6S.3C2HF3O2/c1-3-26-10-11-27-19(17-13-23-24(2)15-17)14-22-20(27)21(26)6-8-25(9-7-21)16-18-5-4-12-28-18;3*3-2(4,5)1(6)7/h4-5,12-15H,3,6-11,16H2,1-2H3;3*(H,6,7)
InChIKeyUHURBFRIRUHXHF-UHFFFAOYSA-N
MW738.63 g/mol
LogP5.07
Rot. Bonds4

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

7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155841949) has the molecular formula C27H31F9N6O6S and a molecular weight of 738.63 g/mol. Its IUPAC name is 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID155841949
Molecular FormulaC27H31F9N6O6S
Molecular Weight738.63 g/mol
Exact Mass738.19
IUPAC Name7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N6S.3C2HF3O2/c1-3-26-10-11-27-19(17-13-23-24(2)15-17)14-22-20(27)21(26)6-8-25(9-7-21)16-18-5-4-12-28-18;3*3-2(4,5)1(6)7/h4-5,12-15H,3,6-11,16H2,1-2H3;3*(H,6,7)
InChIKeyUHURBFRIRUHXHF-UHFFFAOYSA-N
XLogP5.07
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.63
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155841949) is 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is CCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UHURBFRIRUHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.3C2HF3O2/c1-3-26-10-11-27-19(17-13-23-24(2)15-17)14-22-20(27)21(26)6-8-25(9-7-21)16-18-5-4-12-28-18;3*3-2(4,5)1(6)7/h4-5,12-15H,3,6-11,16H2,1-2H3;3*(H,6,7).
What are the key properties of 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 738.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).