[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate

C27H24ClF2N3O4S — CID 144584183

IUPAC[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
SMILESCCCSNc1ccc(F)c(C(=O)c2cn(COC(=O)OCC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-3-11-38-32-22-10-9-21(29)23(24(22)30)25(34)20-14-33(15-37-27(35)36-4-2)26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-14,32H,3-4,11,15H2,1-2H3
InChIKeyPCDDHLKTRHZTEN-UHFFFAOYSA-N
MW560.02 g/mol
LogP7.47
Rot. Bonds10

About [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate (PubChem CID 144584183) has the molecular formula C27H24ClF2N3O4S and a molecular weight of 560.02 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
PubChem CID144584183
Molecular FormulaC27H24ClF2N3O4S
Molecular Weight560.02 g/mol
Exact Mass559.11
IUPAC Name[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
SMILESCCCSNc1ccc(F)c(C(=O)c2cn(COC(=O)OCC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-3-11-38-32-22-10-9-21(29)23(24(22)30)25(34)20-14-33(15-37-27(35)36-4-2)26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-14,32H,3-4,11,15H2,1-2H3
InChIKeyPCDDHLKTRHZTEN-UHFFFAOYSA-N
XLogP7.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 86711097
3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate
CID 130358736
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86711095
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
CID 73387939
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(3-methylbutylsulfanylamino)phenyl]methanone
CID 135248788
[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 142402685
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
CID 73388038
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 169229407
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
CID 163493149
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate?
The IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate (CID 144584183) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate.
What is the SMILES notation for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate?
The canonical SMILES for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate is CCCSNc1ccc(F)c(C(=O)c2cn(COC(=O)OCC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate?
The InChIKey is PCDDHLKTRHZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4S/c1-3-11-38-32-22-10-9-21(29)23(24(22)30)25(34)20-14-33(15-37-27(35)36-4-2)26-19(20)12-17(13-31-26)16-5-7-18(28)8-6-16/h5-10,12-14,32H,3-4,11,15H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate?
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate has a molecular weight of 560.02 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate is sourced from PubChem (CID 144584183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).