methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate

C35H39F3N8O9S2 — CID 118289744

About methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate

methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate (PubChem CID 118289744) has the molecular formula C35H39F3N8O9S2 and a molecular weight of 836.87 g/mol. Its IUPAC name is methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate
• PubChem CID: 118289744
• Molecular Formula: C35H39F3N8O9S2
• Molecular Weight: 836.87 g/mol
• Exact Mass: 836.22
• IUPAC Name: methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate
• SMILES: CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1c[n+](-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)NC(C)C)c5)n4)c3)cc(C(F)(F)F)c2)c[nH]1
• InChI: InChI=1S/C33H31F3N8O3.2CH4O3S/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;2*1-5(2,3)4/h5-18,20H,19H2,1-4H3,(H2-,37,39,40,41,42,45,46);2*1H3,(H,2,3,4)
• InChIKey: ZYBDHDZCHVUOFY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 243.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.87
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate?

The IUPAC name of methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate (CID 118289744) is methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate.

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

The canonical SMILES for methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1c[n+](-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc[n+](COC(=O)NC(C)C)c5)n4)c3)cc(C(F)(F)F)c2)c[nH]1.

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

The InChIKey is ZYBDHDZCHVUOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O3.2CH4O3S/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;2*1-5(2,3)4/h5-18,20H,19H2,1-4H3,(H2-,37,39,40,41,42,45,46);2*1H3,(H,2,3,4).

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

methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 836.87 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;[3-[2-[2-methyl-5-[[3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 118289744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).