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

C14H21F3N4O4S — CID 155846890

IUPAC7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2cc(CN3CCCC3)nc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-19(17,18)16-7-6-15-9-11(13-12(15)10-16)8-14-4-2-3-5-14;3-2(4,5)1(6)7/h9H,2-8,10H2,1H3;(H,6,7)
InChIKeyRIHQNJKHMNFSRK-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.89
Rot. Bonds3

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

7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155846890) has the molecular formula C14H21F3N4O4S and a molecular weight of 398.41 g/mol. Its IUPAC name is 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155846890
Molecular FormulaC14H21F3N4O4S
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2cc(CN3CCCC3)nc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-19(17,18)16-7-6-15-9-11(13-12(15)10-16)8-14-4-2-3-5-14;3-2(4,5)1(6)7/h9H,2-8,10H2,1H3;(H,6,7)
InChIKeyRIHQNJKHMNFSRK-UHFFFAOYSA-N
XLogP0.89
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155846890) is 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCn2cc(CN3CCCC3)nc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is RIHQNJKHMNFSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.C2HF3O2/c1-19(17,18)16-7-6-15-9-11(13-12(15)10-16)8-14-4-2-3-5-14;3-2(4,5)1(6)7/h9H,2-8,10H2,1H3;(H,6,7).
What are the key properties of 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 398.41 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).