(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate

C21H24F2N4O3S — CID 174328075

IUPAC(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CN(C)C)n(Cc2ccncc2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C21H24F2N4O3S/c1-14(2)20-21(31(28,29)30-18-10-16(22)9-17(23)11-18)27(19(25-20)13-26(3)4)12-15-5-7-24-8-6-15/h5-11,14H,12-13H2,1-4H3
InChIKeyGTHXMVSHYTWEKI-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.56
Rot. Bonds8

About (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate

(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate (PubChem CID 174328075) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate
PubChem CID174328075
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CN(C)C)n(Cc2ccncc2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C21H24F2N4O3S/c1-14(2)20-21(31(28,29)30-18-10-16(22)9-17(23)11-18)27(19(25-20)13-26(3)4)12-15-5-7-24-8-6-15/h5-11,14H,12-13H2,1-4H3
InChIKeyGTHXMVSHYTWEKI-UHFFFAOYSA-N
XLogP3.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate?
The IUPAC name of (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate (CID 174328075) is (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate.
What is the SMILES notation for (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate?
The canonical SMILES for (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate is CC(C)c1nc(CN(C)C)n(Cc2ccncc2)c1S(=O)(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate?
The InChIKey is GTHXMVSHYTWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-14(2)20-21(31(28,29)30-18-10-16(22)9-17(23)11-18)27(19(25-20)13-26(3)4)12-15-5-7-24-8-6-15/h5-11,14H,12-13H2,1-4H3.
What are the key properties of (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate?
(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate has a molecular weight of 450.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate is sourced from PubChem (CID 174328075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).