N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H29F6N5O4S — CID 155863693

About N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863693) has the molecular formula C21H29F6N5O4S and a molecular weight of 561.55 g/mol. Its IUPAC name is N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863693
• Molecular Formula: C21H29F6N5O4S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.18
• IUPAC Name: N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)CCC1CN(Cc2scnc2C)Cc2cncn21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5S.2C2HF3O2/c1-4-20(5-2)7-6-15-9-21(10-16-8-18-12-22(15)16)11-17-14(3)19-13-23-17;2*3-2(4,5)1(6)7/h8,12-13,15H,4-7,9-11H2,1-3H3;2*(H,6,7)
• InChIKey: VGFZHXAVCCQVGD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155863693) is N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCC1CN(Cc2scnc2C)Cc2cncn21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VGFZHXAVCCQVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.2C2HF3O2/c1-4-20(5-2)7-6-15-9-21(10-16-8-18-12-22(15)16)11-17-14(3)19-13-23-17;2*3-2(4,5)1(6)7/h8,12-13,15H,4-7,9-11H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[7-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).