N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid

C14H23F3N4O4S — CID 155827615

IUPACN,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2cncn2C(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O2S.C2HF3O2/c1-4-5-19(17,18)15-8-11-6-13-10-16(11)12(9-15)7-14(2)3;3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;(H,6,7)
InChIKeyOWVBXGXXWRMTGW-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.17
Rot. Bonds5

About N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155827615) has the molecular formula C14H23F3N4O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155827615
Molecular FormulaC14H23F3N4O4S
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC NameN,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2cncn2C(CN(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O2S.C2HF3O2/c1-4-5-19(17,18)15-8-11-6-13-10-16(11)12(9-15)7-14(2)3;3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;(H,6,7)
InChIKeyOWVBXGXXWRMTGW-UHFFFAOYSA-N
XLogP1.17
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid (CID 155827615) is N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1Cc2cncn2C(CN(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is OWVBXGXXWRMTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S.C2HF3O2/c1-4-5-19(17,18)15-8-11-6-13-10-16(11)12(9-15)7-14(2)3;3-2(4,5)1(6)7/h6,10,12H,4-5,7-9H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 400.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).