2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide

C22H18F2N4O3S — CID 52952756

IUPAC2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,27)/i1D3,2D2
InChIKeyPQICCUMZJDLRSD-ZBJDZAJPSA-N
MW461.50 g/mol
LogP4.29
Rot. Bonds8

About 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide

2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 52952756) has the molecular formula C22H18F2N4O3S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID52952756
Molecular FormulaC22H18F2N4O3S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC Name2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H18F2N4O3S/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,27)/i1D3,2D2
InChIKeyPQICCUMZJDLRSD-ZBJDZAJPSA-N
XLogP4.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide with MolForge

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Related Compounds

2,2-dideuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953390
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,3,3,3-pentadeuteriopropane-1-sulfonamide
CID 76974090
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
1,1,2,2,3,3,3-heptadeuterio-N-[2,4-difluoro-3-[5-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 52953349
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-(2H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646917
N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 118641841
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-phenylethanesulfonamide
CID 135240278

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide (CID 52952756) is 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is [2H]C([2H])([2H])C([2H])([2H])CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is PQICCUMZJDLRSD-ZBJDZAJPSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-2-8-32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-12-27-22-15(16)9-14(11-26-22)13-4-3-7-25-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,27)/i1D3,2D2.
What are the key properties of 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide?
2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 461.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 52952756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).