5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C50H43F2N7O8S — CID 162651721

IUPAC5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCCCS(=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)cc4)cc23)c1F
InChIInChI=1S/C50H43F2N7O8S/c1-6-19-68(65,66)57-40-18-17-39(51)45(46(40)52)47(61)38-25-54-48-36(38)21-29(24-53-48)27-7-10-30(11-8-27)56-43(60)26-55-49(62)28-9-14-33(37(20-28)50(63)64)44-34-15-12-31(58(2)3)22-41(34)67-42-23-32(59(4)5)13-16-35(42)44/h7-18,20-25,55,57H,6,19,26H2,1-5H3,(H2,62,63,64)
InChIKeyQQRCNOBQUXCSCG-UHFFFAOYSA-N
MW940.00 g/mol
LogP6.24
Rot. Bonds14

About 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162651721) has the molecular formula C50H43F2N7O8S and a molecular weight of 940.00 g/mol. Its IUPAC name is 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID162651721
Molecular FormulaC50H43F2N7O8S
Molecular Weight940.00 g/mol
Exact Mass939.29
IUPAC Name5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCCCS(=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)cc4)cc23)c1F
InChIInChI=1S/C50H43F2N7O8S/c1-6-19-68(65,66)57-40-18-17-39(51)45(46(40)52)47(61)38-25-54-48-36(38)21-29(24-53-48)27-7-10-30(11-8-27)56-43(60)26-55-49(62)28-9-14-33(37(20-28)50(63)64)44-34-15-12-31(58(2)3)22-41(34)67-42-23-32(59(4)5)13-16-35(42)44/h7-18,20-25,55,57H,6,19,26H2,1-5H3,(H2,62,63,64)
InChIKeyQQRCNOBQUXCSCG-UHFFFAOYSA-N
XLogP6.24
TPSA209.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.00
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162651721) is 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-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)cc4)cc23)c1F.
What is the InChIKey of 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is QQRCNOBQUXCSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F2N7O8S/c1-6-19-68(65,66)57-40-18-17-39(51)45(46(40)52)47(61)38-25-54-48-36(38)21-29(24-53-48)27-7-10-30(11-8-27)56-43(60)26-55-49(62)28-9-14-33(37(20-28)50(63)64)44-34-15-12-31(58(2)3)22-41(34)67-42-23-32(59(4)5)13-16-35(42)44/h7-18,20-25,55,57H,6,19,26H2,1-5H3,(H2,62,63,64).
What are the key properties of 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 940.00 g/mol, XLogP of 6.24, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]anilino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162651721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).