4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide

C49H58F2N16O8S2 — CID 157073362

IUPAC4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.CN(C)C(=O)c1cc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)nn1C
InChIInChI=1S/C21H24FN7O4S.C15H20N6O4S.C13H14FN3/c1-12(2)15-6-14(22)7-16(13-9-23-11-24-10-13)19(15)25-21(31)27-34(32,33)18-8-17(29(5)26-18)20(30)28(3)4;1-18(2)11-6-8-21(9-7-11)15(23)17-26(24,25)13-10-12(20(5)16-13)14(22)19(3)4;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9/h6-12H,1-5H3,(H2,25,27,31);6-10H,1-5H3;3-8H,15H2,1-2H3
InChIKeyACRMBDTZWOUMPH-UHFFFAOYSA-N
MW1101.24 g/mol
LogP3.77
Rot. Bonds12

About 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide

4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 157073362) has the molecular formula C49H58F2N16O8S2 and a molecular weight of 1101.24 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID157073362
Molecular FormulaC49H58F2N16O8S2
Molecular Weight1101.24 g/mol
Exact Mass1100.40
IUPAC Name4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.CN(C)C(=O)c1cc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)nn1C
InChIInChI=1S/C21H24FN7O4S.C15H20N6O4S.C13H14FN3/c1-12(2)15-6-14(22)7-16(13-9-23-11-24-10-13)19(15)25-21(31)27-34(32,33)18-8-17(29(5)26-18)20(30)28(3)4;1-18(2)11-6-8-21(9-7-11)15(23)17-26(24,25)13-10-12(20(5)16-13)14(22)19(3)4;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9/h6-12H,1-5H3,(H2,25,27,31);6-10H,1-5H3;3-8H,15H2,1-2H3
InChIKeyACRMBDTZWOUMPH-UHFFFAOYSA-N
XLogP3.77
TPSA305.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.24
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 157073362) is 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is CC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.CN(C)C(=O)c1cc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)nn1C.
What is the InChIKey of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is ACRMBDTZWOUMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O4S.C15H20N6O4S.C13H14FN3/c1-12(2)15-6-14(22)7-16(13-9-23-11-24-10-13)19(15)25-21(31)27-34(32,33)18-8-17(29(5)26-18)20(30)28(3)4;1-18(2)11-6-8-21(9-7-11)15(23)17-26(24,25)13-10-12(20(5)16-13)14(22)19(3)4;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9/h6-12H,1-5H3,(H2,25,27,31);6-10H,1-5H3;3-8H,15H2,1-2H3.
What are the key properties of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 1101.24 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrazol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline;3-[(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 157073362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).