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

C53H42F2N8O8S — CID 162670945

About 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162670945) has the molecular formula C53H42F2N8O8S and a molecular weight of 989.03 g/mol. Its IUPAC name is 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162670945
• Molecular Formula: C53H42F2N8O8S
• Molecular Weight: 989.03 g/mol
• Exact Mass: 988.28
• IUPAC Name: 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCC(=O)Nc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)Cc8ccccc8)c7F)c6c5)cn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C53H42F2N8O8S/c1-62(2)33-12-15-36-43(22-33)71-44-23-34(63(3)4)13-16-37(44)47(36)35-14-10-30(20-39(35)53(67)68)52(66)59-27-46(64)60-45-19-11-31(24-56-45)32-21-38-40(26-58-51(38)57-25-32)50(65)48-41(54)17-18-42(49(48)55)61-72(69,70)28-29-8-6-5-7-9-29/h5-26,59,61H,27-28H2,1-4H3,(H2,66,67,68)
• InChIKey: USBAPSFDLAEZGV-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.03
LogP ≤ 5	6.42
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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162670945) is 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCC(=O)Nc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)Cc8ccccc8)c7F)c6c5)cn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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 USBAPSFDLAEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42F2N8O8S/c1-62(2)33-12-15-36-43(22-33)71-44-23-34(63(3)4)13-16-37(44)47(36)35-14-10-30(20-39(35)53(67)68)52(66)59-27-46(64)60-45-19-11-31(24-56-45)32-21-38-40(26-58-51(38)57-25-32)50(65)48-41(54)17-18-42(49(48)55)61-72(69,70)28-29-8-6-5-7-9-29/h5-26,59,61H,27-28H2,1-4H3,(H2,66,67,68).

What are the key properties of 5-[[2-[[5-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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 989.03 g/mol, XLogP of 6.42, 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-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-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 162670945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).