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

C29H28ClF2N3O5S — CID 73387939

IUPAC1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C29H28ClF2N3O5S/c1-5-12-41(38,39)34-24-11-10-23(31)25(26(24)32)27(36)22-15-35(17(4)40-29(37)16(2)3)28-21(22)13-19(14-33-28)18-6-8-20(30)9-7-18/h6-11,13-17,34H,5,12H2,1-4H3
InChIKeyCNKGHKBJPRNWQW-UHFFFAOYSA-N
MW604.08 g/mol
LogP6.74
Rot. Bonds10

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

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate (PubChem CID 73387939) has the molecular formula C29H28ClF2N3O5S and a molecular weight of 604.08 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
PubChem CID73387939
Molecular FormulaC29H28ClF2N3O5S
Molecular Weight604.08 g/mol
Exact Mass603.14
IUPAC Name1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C29H28ClF2N3O5S/c1-5-12-41(38,39)34-24-11-10-23(31)25(26(24)32)27(36)22-15-35(17(4)40-29(37)16(2)3)28-21(22)13-19(14-33-28)18-6-8-20(30)9-7-18/h6-11,13-17,34H,5,12H2,1-4H3
InChIKeyCNKGHKBJPRNWQW-UHFFFAOYSA-N
XLogP6.74
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
CID 73388038
[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
[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
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
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;2-hydroxyethyl(trimethyl)azanium
CID 131734373
N-[3-[5-(4-chlorophenyl)-1H-indole-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 75412276
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 138971972
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
CID 144584183

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate (CID 73387939) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate?
The InChIKey is CNKGHKBJPRNWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O5S/c1-5-12-41(38,39)34-24-11-10-23(31)25(26(24)32)27(36)22-15-35(17(4)40-29(37)16(2)3)28-21(22)13-19(14-33-28)18-6-8-20(30)9-7-18/h6-11,13-17,34H,5,12H2,1-4H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate?
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate has a molecular weight of 604.08 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate is sourced from PubChem (CID 73387939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).