8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O6 — CID 118745697

IUPAC8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(COCC3CCOCC3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-16-20-22-12-19(15-26-14-17-4-9-25-10-5-17)24(20)8-7-23(16)13-18-3-2-6-21-11-18;2*3-2(4,5)1(6)7/h2-3,6,11-12,16-17H,4-5,7-10,13-15H2,1H3;2*(H,6,7)
InChIKeyUGKYBUAWUSODKO-UHFFFAOYSA-N
MW584.51 g/mol
LogP4.06
Rot. Bonds6

About 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745697) has the molecular formula C24H30F6N4O6 and a molecular weight of 584.51 g/mol. Its IUPAC name is 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745697
Molecular FormulaC24H30F6N4O6
Molecular Weight584.51 g/mol
Exact Mass584.21
IUPAC Name8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(COCC3CCOCC3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-16-20-22-12-19(15-26-14-17-4-9-25-10-5-17)24(20)8-7-23(16)13-18-3-2-6-21-11-18;2*3-2(4,5)1(6)7/h2-3,6,11-12,16-17H,4-5,7-10,13-15H2,1H3;2*(H,6,7)
InChIKeyUGKYBUAWUSODKO-UHFFFAOYSA-N
XLogP4.06
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118745697) is 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CC1c2ncc(COCC3CCOCC3)n2CCN1Cc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UGKYBUAWUSODKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.2C2HF3O2/c1-16-20-22-12-19(15-26-14-17-4-9-25-10-5-17)24(20)8-7-23(16)13-18-3-2-6-21-11-18;2*3-2(4,5)1(6)7/h2-3,6,11-12,16-17H,4-5,7-10,13-15H2,1H3;2*(H,6,7).
What are the key properties of 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).