5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C49H42F2N8O8S — CID 162659798

About 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162659798) has the molecular formula C49H42F2N8O8S and a molecular weight of 940.99 g/mol. Its IUPAC name is 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162659798
• Molecular Formula: C49H42F2N8O8S
• Molecular Weight: 940.99 g/mol
• Exact Mass: 940.28
• IUPAC Name: 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(=O)CNC(=O)c5ccc(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)c(C(=O)[O-])c5)nc4)cc23)c1F
• InChI: InChI=1S/C49H42F2N8O8S/c1-6-17-68(65,66)57-38-15-14-37(50)44(45(38)51)46(61)36-24-54-47-34(36)19-28(23-53-47)27-8-16-41(52-22-27)56-42(60)25-55-48(62)26-7-11-31(35(18-26)49(63)64)43-32-12-9-29(58(2)3)20-39(32)67-40-21-30(59(4)5)10-13-33(40)43/h7-16,18-24,55,57H,6,17,25H2,1-5H3,(H2,62,63,64)
• InChIKey: LNMYAHJSGALXOY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162659798) is 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NC(=O)CNC(=O)c5ccc(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)c(C(=O)[O-])c5)nc4)cc23)c1F.

What is the InChIKey of 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is LNMYAHJSGALXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F2N8O8S/c1-6-17-68(65,66)57-38-15-14-37(50)44(45(38)51)46(61)36-24-54-47-34(36)19-28(23-53-47)27-8-16-41(52-22-27)56-42(60)25-55-48(62)26-7-11-31(35(18-26)49(63)64)43-32-12-9-29(58(2)3)20-39(32)67-40-21-30(59(4)5)10-13-33(40)43/h7-16,18-24,55,57H,6,17,25H2,1-5H3,(H2,62,63,64).

What are the key properties of 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 940.99 g/mol, XLogP of 5.63, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162659798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).