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

C50H63F2N15O8S2 — CID 157188006

IUPAC4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(-c2cnn(C)c2)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)cn1C
InChIInChI=1S/C21H26FN7O4S.C16H21N5O4S.C13H16FN3/c1-12(2)15-7-14(22)8-16(13-10-23-28(5)11-13)19(15)24-21(31)26-34(32,33)18-9-17(29(6)25-18)20(30)27(3)4;1-18(2)12-6-8-21(9-7-12)16(23)17-26(24,25)13-10-14(20(5)11-13)15(22)19(3)4;1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9/h7-12H,1-6H3,(H2,24,26,31);6-11H,1-5H3;4-8H,15H2,1-3H3
InChIKeyAPIUMQSEDUEWMI-UHFFFAOYSA-N
MW1104.28 g/mol
LogP4.26
Rot. Bonds12

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

4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 157188006) has the molecular formula C50H63F2N15O8S2 and a molecular weight of 1104.28 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID157188006
Molecular FormulaC50H63F2N15O8S2
Molecular Weight1104.28 g/mol
Exact Mass1103.44
IUPAC Name4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(-c2cnn(C)c2)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)cn1C
InChIInChI=1S/C21H26FN7O4S.C16H21N5O4S.C13H16FN3/c1-12(2)15-7-14(22)8-16(13-10-23-28(5)11-13)19(15)24-21(31)26-34(32,33)18-9-17(29(6)25-18)20(30)27(3)4;1-18(2)12-6-8-21(9-7-12)16(23)17-26(24,25)13-10-14(20(5)11-13)15(22)19(3)4;1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9/h7-12H,1-6H3,(H2,24,26,31);6-11H,1-5H3;4-8H,15H2,1-3H3
InChIKeyAPIUMQSEDUEWMI-UHFFFAOYSA-N
XLogP4.26
TPSA276.98 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.28
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 157188006) is 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is CC(C)c1cc(F)cc(-c2cnn(C)c2)c1N.CC(C)c1cc(F)cc(-c2cnn(C)c2)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)cn1C.
What is the InChIKey of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is APIUMQSEDUEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O4S.C16H21N5O4S.C13H16FN3/c1-12(2)15-7-14(22)8-16(13-10-23-28(5)11-13)19(15)24-21(31)26-34(32,33)18-9-17(29(6)25-18)20(30)27(3)4;1-18(2)12-6-8-21(9-7-12)16(23)17-26(24,25)13-10-14(20(5)11-13)15(22)19(3)4;1-8(2)11-4-10(14)5-12(13(11)15)9-6-16-17(3)7-9/h7-12H,1-6H3,(H2,24,26,31);6-11H,1-5H3;4-8H,15H2,1-3H3.
What are the key properties of 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 1104.28 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[5-(dimethylcarbamoyl)-1-methylpyrrol-3-yl]sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylaniline;3-[[4-fluoro-2-(1-methylpyrazol-4-yl)-6-propan-2-ylphenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 157188006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).