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

C29H31F12N7O8 — CID 155829544

IUPAC7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7.4C2HF3O2/c1-25-10-11-28-19(18-13-24-26(2)16-18)14-23-20(28)21(25)5-8-27(9-6-21)15-17-4-3-7-22-12-17;4*3-2(4,5)1(6)7/h3-4,7,12-14,16H,5-6,8-11,15H2,1-2H3;4*(H,6,7)
InChIKeySHVLAHKTWUHZGU-UHFFFAOYSA-N
MW833.58 g/mol
LogP4.65
Rot. Bonds3

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

7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155829544) has the molecular formula C29H31F12N7O8 and a molecular weight of 833.58 g/mol. Its IUPAC name is 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID155829544
Molecular FormulaC29H31F12N7O8
Molecular Weight833.58 g/mol
Exact Mass833.20
IUPAC Name7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7.4C2HF3O2/c1-25-10-11-28-19(18-13-24-26(2)16-18)14-23-20(28)21(25)5-8-27(9-6-21)15-17-4-3-7-22-12-17;4*3-2(4,5)1(6)7/h3-4,7,12-14,16H,5-6,8-11,15H2,1-2H3;4*(H,6,7)
InChIKeySHVLAHKTWUHZGU-UHFFFAOYSA-N
XLogP4.65
TPSA204.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.58
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid) (CID 155829544) is 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid) is CN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.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-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is SHVLAHKTWUHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7.4C2HF3O2/c1-25-10-11-28-19(18-13-24-26(2)16-18)14-23-20(28)21(25)5-8-27(9-6-21)15-17-4-3-7-22-12-17;4*3-2(4,5)1(6)7/h3-4,7,12-14,16H,5-6,8-11,15H2,1-2H3;4*(H,6,7).
What are the key properties of 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)?
7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 833.58 g/mol, XLogP of 4.65, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).