5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C55H49F2N9O8S — CID 162648055

About 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162648055) has the molecular formula C55H49F2N9O8S and a molecular weight of 1034.11 g/mol. Its IUPAC name is 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162648055
• Molecular Formula: C55H49F2N9O8S
• Molecular Weight: 1034.11 g/mol
• Exact Mass: 1033.34
• IUPAC Name: 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5cnc(C(=O)NCCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F
• InChI: InChI=1S/C55H49F2N9O8S/c1-6-21-75(72,73)64-44-18-16-42(56)48(49(44)57)50(67)30-10-17-43-39(22-30)40-24-32(27-60-51(40)63-43)33-28-61-52(62-29-33)54(69)59-20-8-7-19-58-53(68)31-9-13-36(41(23-31)55(70)71)47-37-14-11-34(65(2)3)25-45(37)74-46-26-35(66(4)5)12-15-38(46)47/h9-18,22-29,64H,6-8,19-21H2,1-5H3,(H3-,58,59,60,63,67,68,69,70,71)
• InChIKey: FONNVGGVZQQTAC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 235.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.11
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162648055) is 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5cnc(C(=O)NCCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F.

What is the InChIKey of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is FONNVGGVZQQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49F2N9O8S/c1-6-21-75(72,73)64-44-18-16-42(56)48(49(44)57)50(67)30-10-17-43-39(22-30)40-24-32(27-60-51(40)63-43)33-28-61-52(62-29-33)54(69)59-20-8-7-19-58-53(68)31-9-13-36(41(23-31)55(70)71)47-37-14-11-34(65(2)3)25-45(37)74-46-26-35(66(4)5)12-15-38(46)47/h9-18,22-29,64H,6-8,19-21H2,1-5H3,(H3-,58,59,60,63,67,68,69,70,71).

What are the key properties of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1034.11 g/mol, XLogP of 6.75, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162648055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).