1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate

C87H112F3N25O12S4 — CID 159476259

About 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate

1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate (PubChem CID 159476259) has the molecular formula C87H112F3N25O12S4 and a molecular weight of 1885.28 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate.

Molecular Properties

• Compound Name: 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate
• PubChem CID: 159476259
• Molecular Formula: C87H112F3N25O12S4
• Molecular Weight: 1885.28 g/mol
• Exact Mass: 1883.78
• IUPAC Name: 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate
• SMILES: CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.Cn1nc(S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cc1C[N+](C)(C)C
• InChI: InChI=1S/C23H30FN7O3S.C22H27FN6O3S.C21H26FN7O3S.C21H29N5O3S/c1-14(2)19-7-17(24)8-20(16-10-25-13-26-11-16)22(19)27-23(32)29-35(33,34)21-9-18(12-30(5)6)31(28-21)15(3)4;1-14(2)18-9-16(23)10-19(15-7-6-8-24-12-15)21(18)25-22(30)27-33(31,32)20-11-17(13-28(3)4)29(5)26-20;1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-25-16(13-26(2,3)4)12-19(23-25)30(28,29)24-21(27)22-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h7-11,13-15H,12H2,1-6H3,(H2,27,29,32);6-12,14H,13H2,1-5H3,(H2,25,27,30);6-10,12-13H,11H2,1-5H3,(H2,25,27,30);11-12H,5-10,13H2,1-4H3,(H-,22,24,27)
• InChIKey: LWKMJCAXFZFEFL-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 452.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.28
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?

The IUPAC name of 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate (CID 159476259) is 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate.

What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?

The canonical SMILES for 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate is CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C(C)C)n1.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.Cn1nc(S(=O)(=O)N=C([O-])Nc2c3c(cc4c2CCC4)CCC3)cc1C[N+](C)(C)C.

What is the InChIKey of 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?

The InChIKey is LWKMJCAXFZFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O3S.C22H27FN6O3S.C21H26FN7O3S.C21H29N5O3S/c1-14(2)19-7-17(24)8-20(16-10-25-13-26-11-16)22(19)27-23(32)29-35(33,34)21-9-18(12-30(5)6)31(28-21)15(3)4;1-14(2)18-9-16(23)10-19(15-7-6-8-24-12-15)21(18)25-22(30)27-33(31,32)20-11-17(13-28(3)4)29(5)26-20;1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-25-16(13-26(2,3)4)12-19(23-25)30(28,29)24-21(27)22-20-17-9-5-7-14(17)11-15-8-6-10-18(15)20/h7-11,13-15H,12H2,1-6H3,(H2,27,29,32);6-12,14H,13H2,1-5H3,(H2,25,27,30);6-10,12-13H,11H2,1-5H3,(H2,25,27,30);11-12H,5-10,13H2,1-4H3,(H-,22,24,27).

What are the key properties of 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate?

1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate has a molecular weight of 1885.28 g/mol, XLogP of 10.90, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[1-methyl-5-[(trimethylazaniumyl)methyl]pyrazol-3-yl]sulfonylcarbamimidate is sourced from PubChem (CID 159476259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).