[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H21F2N3OS — CID 144848017

IUPAC[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F
InChIInChI=1S/C24H21F2N3OS/c1-3-10-31-29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-6-4-14(2)5-7-15/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
InChIKeyIEBJOVSEHGIUOW-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.52
Rot. Bonds7

About [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 144848017) has the molecular formula C24H21F2N3OS and a molecular weight of 437.52 g/mol. Its IUPAC name is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID144848017
Molecular FormulaC24H21F2N3OS
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F
InChIInChI=1S/C24H21F2N3OS/c1-3-10-31-29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-6-4-14(2)5-7-15/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
InChIKeyIEBJOVSEHGIUOW-UHFFFAOYSA-N
XLogP6.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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)-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;oxalic acid
CID 46940825
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-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
CID 144584183
[5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
CID 123285377

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 144848017) is [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CCCSNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F.
What is the InChIKey of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is IEBJOVSEHGIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3OS/c1-3-10-31-29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-6-4-14(2)5-7-15/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28).
What are the key properties of [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 437.52 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 144848017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).