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

C18H17F2N3O3S — CID 52953349

IUPAC1,1,2,2,3,3,3-heptadeuterio-N-[2,4-difluoro-3-[5-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c3F)c2c1
InChIInChI=1S/C18H17F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,23H,3,6H2,1-2H3,(H,21,22)/i1D3,2D3,3D2,6D2
InChIKeyPZCGSMIIJQLJOB-BCQSLBLCSA-N
MW403.48 g/mol
LogP3.53
Rot. Bonds8

About 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

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 (PubChem CID 52953349) has the molecular formula C18H17F2N3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptadeuterio-N-[2,4-difluoro-3-[5-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID52953349
Molecular FormulaC18H17F2N3O3S
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name1,1,2,2,3,3,3-heptadeuterio-N-[2,4-difluoro-3-[5-(trideuteriomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c3F)c2c1
InChIInChI=1S/C18H17F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,23H,3,6H2,1-2H3,(H,21,22)/i1D3,2D3,3D2,6D2
InChIKeyPZCGSMIIJQLJOB-BCQSLBLCSA-N
XLogP3.53
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953184
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
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
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
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
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-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide
CID 86665130
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
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-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c3F)c2c1.
What is the InChIKey of 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?
The InChIKey is PZCGSMIIJQLJOB-BCQSLBLCSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-3-6-27(25,26)23-14-5-4-13(19)15(16(14)20)17(24)12-9-22-18-11(12)7-10(2)8-21-18/h4-5,7-9,23H,3,6H2,1-2H3,(H,21,22)/i1D3,2D3,3D2,6D2.
What are the key properties of 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?
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 has a molecular weight of 403.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52953349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).