N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C16H24F6N4O4 — CID 155859516

IUPACN-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(C)Cc2cncn21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4.2C2HF3O2/c1-4-15(5-2)9-12-8-14(3)7-11-6-13-10-16(11)12;2*3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;2*(H,6,7)
InChIKeyIBDGMQQBWWSWOB-UHFFFAOYSA-N
MW450.38 g/mol
LogP2.48
Rot. Bonds4

About N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859516) has the molecular formula C16H24F6N4O4 and a molecular weight of 450.38 g/mol. Its IUPAC name is N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155859516
Molecular FormulaC16H24F6N4O4
Molecular Weight450.38 g/mol
Exact Mass450.17
IUPAC NameN-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(C)Cc2cncn21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4.2C2HF3O2/c1-4-15(5-2)9-12-8-14(3)7-11-6-13-10-16(11)12;2*3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;2*(H,6,7)
InChIKeyIBDGMQQBWWSWOB-UHFFFAOYSA-N
XLogP2.48
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155859516) is N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC1CN(C)Cc2cncn21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IBDGMQQBWWSWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4.2C2HF3O2/c1-4-15(5-2)9-12-8-14(3)7-11-6-13-10-16(11)12;2*3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 450.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).