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

C18H17F2N3O3S — CID 52953184

IUPAC1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])CC([2H])([2H])S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C)cc23)c1F
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)/i1D3,6D2
InChIKeyPZCGSMIIJQLJOB-YRYIGFSMSA-N
MW398.45 g/mol
LogP3.53
Rot. Bonds7

About 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

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 (PubChem CID 52953184) has the molecular formula C18H17F2N3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID52953184
Molecular FormulaC18H17F2N3O3S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name1,1,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
SMILES[2H]C([2H])([2H])CC([2H])([2H])S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C)cc23)c1F
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)/i1D3,6D2
InChIKeyPZCGSMIIJQLJOB-YRYIGFSMSA-N
XLogP3.53
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])CC([2H])([2H])S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(C)cc23)c1F.
What is the InChIKey of 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?
The InChIKey is PZCGSMIIJQLJOB-YRYIGFSMSA-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)/i1D3,6D2.
What are the key properties of 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?
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 has a molecular weight of 398.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).