methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate

C24H24F4N6O10S2 — CID 87824817

About methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate

methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 87824817) has the molecular formula C24H24F4N6O10S2 and a molecular weight of 696.61 g/mol. Its IUPAC name is methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 87824817
• Molecular Formula: C24H24F4N6O10S2
• Molecular Weight: 696.61 g/mol
• Exact Mass: 696.09
• IUPAC Name: methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C22H16F4N6O4.2CH4O3S/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23;2*1-5(2,3)4/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34);2*1H3,(H,2,3,4)
• InChIKey: ZZRBWMPEHFXQDN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 239.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate (CID 87824817) is methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is ZZRBWMPEHFXQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O4.2CH4O3S/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23;2*1-5(2,3)4/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34);2*1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate?

methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 696.61 g/mol, XLogP of 4.74, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;methyl N-[6-[[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 87824817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).