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

C23H18ClF2N3OS — CID 169229407

IUPAC[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCSNc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3OS/c1-2-9-31-29-21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKeyGAWGOAJPTFFUOF-UHFFFAOYSA-N
MW457.93 g/mol
LogP6.86
Rot. Bonds7

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

[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone (PubChem CID 169229407) has the molecular formula C23H18ClF2N3OS and a molecular weight of 457.93 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
PubChem CID169229407
Molecular FormulaC23H18ClF2N3OS
Molecular Weight457.93 g/mol
Exact Mass457.08
IUPAC Name[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCSNc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C23H18ClF2N3OS/c1-2-9-31-29-21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKeyGAWGOAJPTFFUOF-UHFFFAOYSA-N
XLogP6.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.93
LogP ≤ 56.86
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'}

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Related Compounds

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 155591824
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(3-methylbutylsulfanylamino)phenyl]methanone
CID 135248788
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-(6-ethenyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 164938984
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
CID 123636513
[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 142402685
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
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-[2,6-difluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 169229400
N-[2,6-difluoro-3-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 164938953

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone (CID 169229407) is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone is CCCSNc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The InChIKey is GAWGOAJPTFFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3OS/c1-2-9-31-29-21-19(25)8-7-16(20(21)26)22(30)18-12-28-23-17(18)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28).
What are the key properties of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone?
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone has a molecular weight of 457.93 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 169229407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).