methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide

C34H36F3IN8O6S — CID 118354778

About methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide

methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide (PubChem CID 118354778) has the molecular formula C34H36F3IN8O6S and a molecular weight of 868.68 g/mol. Its IUPAC name is methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide.

Molecular Properties

• Compound Name: methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide
• PubChem CID: 118354778
• Molecular Formula: C34H36F3IN8O6S
• Molecular Weight: 868.68 g/mol
• Exact Mass: 868.15
• IUPAC Name: methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide
• SMILES: CS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)NC(C)C)c5)n4)c3)cc(C(F)(F)F)c2)cn1.[I-]
• InChI: InChI=1S/C33H31F3N8O3.CH4O3S.HI/c1-20(2)39-32(46)47-19-43-11-5-6-24(17-43)28-9-10-37-31(41-28)42-29-12-23(8-7-21(29)3)30(45)40-26-13-25(33(34,35)36)14-27(15-26)44-16-22(4)38-18-44;1-5(2,3)4;/h5-18,20H,19H2,1-4H3,(H2-,37,39,40,41,42,45,46);1H3,(H,2,3,4);1H
• InChIKey: YFLZEFHMINQRBB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	868.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide?

The IUPAC name of methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide (CID 118354778) is methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide.

What is the SMILES notation for methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide?

The canonical SMILES for methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide is CS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)NC(C)C)c5)n4)c3)cc(C(F)(F)F)c2)cn1.[I-].

What is the InChIKey of methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide?

The InChIKey is YFLZEFHMINQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O3.CH4O3S.HI/c1-20(2)39-32(46)47-19-43-11-5-6-24(17-43)28-9-10-37-31(41-28)42-29-12-23(8-7-21(29)3)30(45)40-26-13-25(33(34,35)36)14-27(15-26)44-16-22(4)38-18-44;1-5(2,3)4;/h5-18,20H,19H2,1-4H3,(H2-,37,39,40,41,42,45,46);1H3,(H,2,3,4);1H.

What are the key properties of methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide?

methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide has a molecular weight of 868.68 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate;iodide is sourced from PubChem (CID 118354778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).