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

C20H24F6N4O4S — CID 155825760

IUPAC2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-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.c1cc(CN2CCn3cc(CN4CCCC4)nc3C2)cs1
InChIInChI=1S/C16H22N4S.2C2HF3O2/c1-2-5-18(4-1)10-15-11-20-7-6-19(12-16(20)17-15)9-14-3-8-21-13-14;2*3-2(4,5)1(6)7/h3,8,11,13H,1-2,4-7,9-10,12H2;2*(H,6,7)
InChIKeyTZNFIFKNCIFFIT-UHFFFAOYSA-N
MW530.49 g/mol
LogP3.82
Rot. Bonds4

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

2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825760) has the molecular formula C20H24F6N4O4S and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825760
Molecular FormulaC20H24F6N4O4S
Molecular Weight530.49 g/mol
Exact Mass530.14
IUPAC Name2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-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.c1cc(CN2CCn3cc(CN4CCCC4)nc3C2)cs1
InChIInChI=1S/C16H22N4S.2C2HF3O2/c1-2-5-18(4-1)10-15-11-20-7-6-19(12-16(20)17-15)9-14-3-8-21-13-14;2*3-2(4,5)1(6)7/h3,8,11,13H,1-2,4-7,9-10,12H2;2*(H,6,7)
InChIKeyTZNFIFKNCIFFIT-UHFFFAOYSA-N
XLogP3.82
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155825760) is 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-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.c1cc(CN2CCn3cc(CN4CCCC4)nc3C2)cs1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TZNFIFKNCIFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.2C2HF3O2/c1-2-5-18(4-1)10-15-11-20-7-6-19(12-16(20)17-15)9-14-3-8-21-13-14;2*3-2(4,5)1(6)7/h3,8,11,13H,1-2,4-7,9-10,12H2;2*(H,6,7).
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).