7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O4 — CID 118746682

IUPAC7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cnc3n2CCN(CC2CCCCC2)C3)c1
InChIInChI=1S/C17H25N5.2C2HF3O2/c1-2-5-15(6-3-1)12-20-9-10-22-16(11-18-17(22)14-20)13-21-8-4-7-19-21;2*3-2(4,5)1(6)7/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2;2*(H,6,7)
InChIKeyXVQXLUBOWILWPY-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.79
Rot. Bonds4

About 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746682) has the molecular formula C21H27F6N5O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746682
Molecular FormulaC21H27F6N5O4
Molecular Weight527.47 g/mol
Exact Mass527.20
IUPAC Name7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cnc3n2CCN(CC2CCCCC2)C3)c1
InChIInChI=1S/C17H25N5.2C2HF3O2/c1-2-5-15(6-3-1)12-20-9-10-22-16(11-18-17(22)14-20)13-21-8-4-7-19-21;2*3-2(4,5)1(6)7/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2;2*(H,6,7)
InChIKeyXVQXLUBOWILWPY-UHFFFAOYSA-N
XLogP3.79
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746682) is 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cnc3n2CCN(CC2CCCCC2)C3)c1.
What is the InChIKey of 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XVQXLUBOWILWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.2C2HF3O2/c1-2-5-15(6-3-1)12-20-9-10-22-16(11-18-17(22)14-20)13-21-8-4-7-19-21;2*3-2(4,5)1(6)7/h4,7-8,11,15H,1-3,5-6,9-10,12-14H2;2*(H,6,7).
What are the key properties of 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 527.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).