3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine

C21H19F2N5O3S — CID 90117020

IUPAC3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccn(C)c4)cc23)c1F
InChIInChI=1S/C21H19F2N5O3S/c1-27(2)32(30,31)26-17-5-4-16(22)18(19(17)23)20(29)15-10-25-21-14(15)8-13(9-24-21)12-6-7-28(3)11-12/h4-11,26H,1-3H3,(H,24,25)
InChIKeySVKNMVSRHNAQPK-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine

3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90117020) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90117020
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccn(C)c4)cc23)c1F
InChIInChI=1S/C21H19F2N5O3S/c1-27(2)32(30,31)26-17-5-4-16(22)18(19(17)23)20(29)15-10-25-21-14(15)8-13(9-24-21)12-6-7-28(3)11-12/h4-11,26H,1-3H3,(H,24,25)
InChIKeySVKNMVSRHNAQPK-UHFFFAOYSA-N
XLogP3.30
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine 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

3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 123646981
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117086
5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116945
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 162518828
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-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 67961675
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
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 167398924
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
CID 66646788

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90117020) is 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine is CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccn(C)c4)cc23)c1F.
What is the InChIKey of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SVKNMVSRHNAQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-27(2)32(30,31)26-17-5-4-16(22)18(19(17)23)20(29)15-10-25-21-14(15)8-13(9-24-21)12-6-7-28(3)11-12/h4-11,26H,1-3H3,(H,24,25).
What are the key properties of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 459.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-(1-methylpyrrol-3-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90117020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).