N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

C18H18BrF2N3O3S — CID 58086926

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H18BrF2N3O3S/c1-3-6-28(25,26)24-14-5-4-13(20)15(16(14)21)17(27-2)12-9-23-18-11(12)7-10(19)8-22-18/h4-5,7-9,17,24H,3,6H2,1-2H3,(H,22,23)
InChIKeyKSVKMDGOPSIWQP-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.49
Rot. Bonds7

About N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58086926) has the molecular formula C18H18BrF2N3O3S and a molecular weight of 474.33 g/mol. Its IUPAC name is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58086926
Molecular FormulaC18H18BrF2N3O3S
Molecular Weight474.33 g/mol
Exact Mass473.02
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H18BrF2N3O3S/c1-3-6-28(25,26)24-14-5-4-13(20)15(16(14)21)17(27-2)12-9-23-18-11(12)7-10(19)8-22-18/h4-5,7-9,17,24H,3,6H2,1-2H3,(H,22,23)
InChIKeyKSVKMDGOPSIWQP-UHFFFAOYSA-N
XLogP4.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propane-1-sulfonic acid (3-{[5-(4-chloro-phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hydroxy-methyl}-2,4-difluoro-phenyl)-amide
CID 58087879
N-(3-((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)(hydroxy)methyl)-2,4-difluorophenyl)propane-1-sulfonamide
CID 53488107
Propane-1-sulfonic acid{2,4-difluoro-3-[hydroxy-(4-methyl-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-methyl]-phenyl}-amide
CID 57963260
propane-1-sulfonic acid 2,4-difluoro-3-[hydroxy-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-methyl]-phenyl-amide
CID 57963266
Propane-1-sulfonic acid{2-fluoro-3-[hydroxy-(7h-pyrrolo[2,3-d]pyrimidin-5-yl)-methyl]-phenyl}-amide
CID 57963310
Propane-1-sulfonic acid{2,4-difluoro-3-[hydroxy-(4-methoxy-7h-pyrrolo[2,3-d]pyrimidin-5-yl)-methyl]-phenyl}-amide
CID 57963318
propane-1-sulfonic acid 2,4-difluoro-3-[hydroxy-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-methyl]-phenyl-amide
CID 58001696
N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 58086026
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58086090
propane-1-sulfonic acid {2,4-difluoro-3-[hydroxy-(5-phenylamino-1H-pyrrolo[2,3-b]-pyridin-3-yl)-methyl]-phenyl}-amide
CID 58086341
N-[2,4-difluoro-3-[methoxy-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 58086348
Propane-1-sulfonic acid 3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxy-methyl]-4-fluoro-phenyl-amide
CID 58086451

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58086926) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is KSVKMDGOPSIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O3S/c1-3-6-28(25,26)24-14-5-4-13(20)15(16(14)21)17(27-2)12-9-23-18-11(12)7-10(19)8-22-18/h4-5,7-9,17,24H,3,6H2,1-2H3,(H,22,23).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 474.33 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).