5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

C17H17F5N3OS+ — CID 155925203

IUPAC5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2)C1[2H]
InChIInChI=1S/C17H16F5N3OS/c1-11-3-8-15-24-12(2)16(25(15)10-11)17(26)23-9-13-4-6-14(7-5-13)27(18,19,20,21)22/h3-7,10H,8-9H2,1-2H3/p+1/i1D3,3D,8D,10D
InChIKeyXVGJKINMKWZOQE-IUGUSUQASA-O
MW412.44 g/mol
LogP5.04
Rot. Bonds5

About 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (PubChem CID 155925203) has the molecular formula C17H17F5N3OS+ and a molecular weight of 412.44 g/mol. Its IUPAC name is 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
PubChem CID155925203
Molecular FormulaC17H17F5N3OS+
Molecular Weight412.44 g/mol
Exact Mass412.14
IUPAC Name5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2)C1[2H]
InChIInChI=1S/C17H16F5N3OS/c1-11-3-8-15-24-12(2)16(25(15)10-11)17(26)23-9-13-4-6-14(7-5-13)27(18,19,20,21)22/h3-7,10H,8-9H2,1-2H3/p+1/i1D3,3D,8D,10D
InChIKeyXVGJKINMKWZOQE-IUGUSUQASA-O
XLogP5.04
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (CID 155925203) is 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is [2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NCc2ccc(S(F)(F)(F)(F)F)cc2)C1[2H].
What is the InChIKey of 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The InChIKey is XVGJKINMKWZOQE-IUGUSUQASA-O. The full InChI is InChI=1S/C17H16F5N3OS/c1-11-3-8-15-24-12(2)16(25(15)10-11)17(26)23-9-13-4-6-14(7-5-13)27(18,19,20,21)22/h3-7,10H,8-9H2,1-2H3/p+1/i1D3,3D,8D,10D.
What are the key properties of 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 155925203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).