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

C21H21F6N5O4S — CID 118746033

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

N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746033) has the molecular formula C21H21F6N5O4S and a molecular weight of 553.49 g/mol. Its IUPAC name is N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746033
• Molecular Formula: C21H21F6N5O4S
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.12
• IUPAC Name: N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCc2cn3c(n2)CN(Cc2cccs2)CC3)nc1
• InChI: InChI=1S/C17H19N5S.2C2HF3O2/c1-2-6-18-16(5-1)19-10-14-11-22-8-7-21(13-17(22)20-14)12-15-4-3-9-23-15;2*3-2(4,5)1(6)7/h1-6,9,11H,7-8,10,12-13H2,(H,18,19);2*(H,6,7)
• InChIKey: QZSAADDHGHQHBA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746033) is N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCc2cn3c(n2)CN(Cc2cccs2)CC3)nc1.

What is the InChIKey of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QZSAADDHGHQHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.2C2HF3O2/c1-2-6-18-16(5-1)19-10-14-11-22-8-7-21(13-17(22)20-14)12-15-4-3-9-23-15;2*3-2(4,5)1(6)7/h1-6,9,11H,7-8,10,12-13H2,(H,18,19);2*(H,6,7).

What are the key properties of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).