4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid

C19H19F3N4O4S — CID 129315855

IUPAC4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cnc(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O2S.C2HF3O2/c1-11(2)16-10-20-17(21-16)15-7-12(4-5-19-15)13-6-14(9-18-8-13)24(3,22)23;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,20,21);(H,6,7)
InChIKeyZQYNQCNZEREDKT-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.69
Rot. Bonds4

About 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid

4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid (PubChem CID 129315855) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid
PubChem CID129315855
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cnc(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4O2S.C2HF3O2/c1-11(2)16-10-20-17(21-16)15-7-12(4-5-19-15)13-6-14(9-18-8-13)24(3,22)23;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,20,21);(H,6,7)
InChIKeyZQYNQCNZEREDKT-UHFFFAOYSA-N
XLogP3.69
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid (CID 129315855) is 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid is CC(C)c1cnc(-c2cc(-c3cncc(S(C)(=O)=O)c3)ccn2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ZQYNQCNZEREDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S.C2HF3O2/c1-11(2)16-10-20-17(21-16)15-7-12(4-5-19-15)13-6-14(9-18-8-13)24(3,22)23;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid?
4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-3-pyridinyl)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).