4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate

C51H56F2N14O6S2 — CID 160802231

About 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate

4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate (PubChem CID 160802231) has the molecular formula C51H56F2N14O6S2 and a molecular weight of 1063.23 g/mol. Its IUPAC name is 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate.

Molecular Properties

• Compound Name: 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
• PubChem CID: 160802231
• Molecular Formula: C51H56F2N14O6S2
• Molecular Weight: 1063.23 g/mol
• Exact Mass: 1062.39
• IUPAC Name: 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
• SMILES: CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1N.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cn(C(C)C)cn1.CC(C)n1cnc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C22H23FN6O3S.C15H14FN3.C14H19N5O3S/c1-13(2)18-8-16(23)9-19(15-5-6-25-17(7-15)10-24)21(18)27-22(30)28-33(31,32)20-11-29(12-26-20)14(3)4;1-9(2)13-6-11(16)7-14(15(13)18)10-3-4-19-12(5-10)8-17;1-11(2)19-9-13(15-10-19)23(21,22)16-14(20)18-7-5-12(6-8-18)17(3)4/h5-9,11-14H,1-4H3,(H2,27,28,30);3-7,9H,18H2,1-2H3;5-11H,1-4H3
• InChIKey: SDFQPOGLNSEXHK-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 286.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.23
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?

The IUPAC name of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate (CID 160802231) is 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate.

What is the SMILES notation for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?

The canonical SMILES for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1N.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cn(C(C)C)cn1.CC(C)n1cnc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)c1.

What is the InChIKey of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?

The InChIKey is SDFQPOGLNSEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3S.C15H14FN3.C14H19N5O3S/c1-13(2)18-8-16(23)9-19(15-5-6-25-17(7-15)10-24)21(18)27-22(30)28-33(31,32)20-11-29(12-26-20)14(3)4;1-9(2)13-6-11(16)7-14(15(13)18)10-3-4-19-12(5-10)8-17;1-11(2)19-9-13(15-10-19)23(21,22)16-14(20)18-7-5-12(6-8-18)17(3)4/h5-9,11-14H,1-4H3,(H2,27,28,30);3-7,9H,18H2,1-2H3;5-11H,1-4H3.

What are the key properties of 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?

4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate has a molecular weight of 1063.23 g/mol, XLogP of 7.41, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate is sourced from PubChem (CID 160802231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).