7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H20F6N4O5S — CID 155826163

IUPAC7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCn2c(-c3ccsc3)cnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4OS.2C2HF3O2/c1-22-17-13(3-2-5-18-17)10-20-6-7-21-15(9-19-16(21)11-20)14-4-8-23-12-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7)
InChIKeySUFSITIATKQQTK-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.30
Rot. Bonds4

About 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826163) has the molecular formula C21H20F6N4O5S and a molecular weight of 554.47 g/mol. Its IUPAC name is 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826163
Molecular FormulaC21H20F6N4O5S
Molecular Weight554.47 g/mol
Exact Mass554.11
IUPAC Name7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCn2c(-c3ccsc3)cnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4OS.2C2HF3O2/c1-22-17-13(3-2-5-18-17)10-20-6-7-21-15(9-19-16(21)11-20)14-4-8-23-12-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7)
InChIKeySUFSITIATKQQTK-UHFFFAOYSA-N
XLogP4.30
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155826163) is 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCn2c(-c3ccsc3)cnc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SUFSITIATKQQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS.2C2HF3O2/c1-22-17-13(3-2-5-18-17)10-20-6-7-21-15(9-19-16(21)11-20)14-4-8-23-12-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7).
What are the key properties of 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxy-3-pyridinyl)methyl]-3-thiophen-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).