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

C26H24ClF2N3O2S — CID 142402685

IUPAC[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSCCC)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C26H24ClF2N3O2S/c1-3-9-34-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-35-10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31)
InChIKeyFWXLLRQGJWCNFJ-UHFFFAOYSA-N
MW516.01 g/mol
LogP7.65
Rot. Bonds10

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

[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone (PubChem CID 142402685) has the molecular formula C26H24ClF2N3O2S and a molecular weight of 516.01 g/mol. Its IUPAC name is [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
PubChem CID142402685
Molecular FormulaC26H24ClF2N3O2S
Molecular Weight516.01 g/mol
Exact Mass515.12
IUPAC Name[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
SMILESCCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSCCC)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C26H24ClF2N3O2S/c1-3-9-34-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-35-10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31)
InChIKeyFWXLLRQGJWCNFJ-UHFFFAOYSA-N
XLogP7.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240309
[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-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 135248901
N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
CID 146302406
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 169229407
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide
CID 135240837
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-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The IUPAC name of [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone (CID 142402685) is [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The canonical SMILES for [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone is CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSCCC)c4F)c3c2)c(Cl)c1.
What is the InChIKey of [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone?
The InChIKey is FWXLLRQGJWCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O2S/c1-3-9-34-16-5-6-17(20(27)12-16)15-11-18-19(14-31-26(18)30-13-15)25(33)23-21(28)7-8-22(24(23)29)32-35-10-4-2/h5-8,11-14,32H,3-4,9-10H2,1-2H3,(H,30,31).
What are the key properties of [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone?
[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone has a molecular weight of 516.01 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 142402685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).