1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide

C108H75F7N18O7S — CID 158275172

About 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide

1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 158275172) has the molecular formula C108H75F7N18O7S and a molecular weight of 1901.96 g/mol. Its IUPAC name is 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide
• PubChem CID: 158275172
• Molecular Formula: C108H75F7N18O7S
• Molecular Weight: 1901.96 g/mol
• Exact Mass: 1900.57
• IUPAC Name: 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide
• SMILES: NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(-c4ccccn4)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(-c4cccnc4)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(CC(F)(F)F)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(S(=O)(=O)O)nc4ccccc43)cc2n1
• InChI: InChI=1S/2C29H20FN5O.C26H18F4N4O.C24H17FN4O4S/c30-20-11-9-19(10-12-20)22-16-26(28(31)36)33-25-15-18(8-13-21(22)25)17-35-27-7-2-1-5-23(27)34-29(35)24-6-3-4-14-32-24;30-21-10-8-19(9-11-21)23-15-26(28(31)36)33-25-14-18(7-12-22(23)25)17-35-27-6-2-1-5-24(27)34-29(35)20-4-3-13-32-16-20;27-17-8-6-16(7-9-17)19-12-22(25(31)35)32-21-11-15(5-10-18(19)21)14-34-23-4-2-1-3-20(23)33-24(34)13-26(28,29)30;25-16-8-6-15(7-9-16)18-12-21(23(26)30)27-20-11-14(5-10-17(18)20)13-29-22-4-2-1-3-19(22)28-24(29)34(31,32)33/h2*1-16H,17H2,(H2,31,36);1-12H,13-14H2,(H2,31,35);1-12H,13H2,(H2,26,30)(H,31,32,33)
• InChIKey: GJNFJOYNWZSLRM-UHFFFAOYSA-N
• XLogP: 20.63
• TPSA: 375.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.96
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide?

The IUPAC name of 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide (CID 158275172) is 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide.

What is the SMILES notation for 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide?

The canonical SMILES for 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(-c4ccccn4)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(-c4cccnc4)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(CC(F)(F)F)nc4ccccc43)cc2n1.NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(S(=O)(=O)O)nc4ccccc43)cc2n1.

What is the InChIKey of 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide?

The InChIKey is GJNFJOYNWZSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H20FN5O.C26H18F4N4O.C24H17FN4O4S/c30-20-11-9-19(10-12-20)22-16-26(28(31)36)33-25-15-18(8-13-21(22)25)17-35-27-7-2-1-5-23(27)34-29(35)24-6-3-4-14-32-24;30-21-10-8-19(9-11-21)23-15-26(28(31)36)33-25-14-18(7-12-22(23)25)17-35-27-6-2-1-5-24(27)34-29(35)20-4-3-13-32-16-20;27-17-8-6-16(7-9-17)19-12-22(25(31)35)32-21-11-15(5-10-18(19)21)14-34-23-4-2-1-3-20(23)33-24(34)13-26(28,29)30;25-16-8-6-15(7-9-16)18-12-21(23(26)30)27-20-11-14(5-10-17(18)20)13-29-22-4-2-1-3-19(22)28-24(29)34(31,32)33/h2*1-16H,17H2,(H2,31,36);1-12H,13-14H2,(H2,31,35);1-12H,13H2,(H2,26,30)(H,31,32,33).

What are the key properties of 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide?

1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 1901.96 g/mol, XLogP of 20.63, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]benzimidazole-2-sulfonic acid;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 158275172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).