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

C18H18BrF2N3O3S — CID 59569597

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H18BrF2N3O3S/c1-9(2)8-28(26,27)24-14-4-3-13(20)15(16(14)21)17(25)12-7-23-18-11(12)5-10(19)6-22-18/h3-7,9,17,24-25H,8H2,1-2H3,(H,22,23)
InChIKeyDFUBEFGSQAQEQZ-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.08
Rot. Bonds6

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

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (PubChem CID 59569597) 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)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
PubChem CID59569597
Molecular FormulaC18H18BrF2N3O3S
Molecular Weight474.33 g/mol
Exact Mass473.02
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H18BrF2N3O3S/c1-9(2)8-28(26,27)24-14-4-3-13(20)15(16(14)21)17(25)12-7-23-18-11(12)5-10(19)6-22-18/h3-7,9,17,24-25H,8H2,1-2H3,(H,22,23)
InChIKeyDFUBEFGSQAQEQZ-UHFFFAOYSA-N
XLogP4.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 172727152
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58086926
N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide
CID 97305540
N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 58086175
1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 172729136
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide
CID 86665130
(3-amino-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 68668956
1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 172821653
5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 139023960
(3-amino-2,6-difluorophenyl)-(5-anilino-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 68669013
methyl N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbamate
CID 66901698
5-bromo-1H-pyrazolo[3,4-b]pyridine;N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-[hydroxy-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 159081842

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (CID 59569597) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is DFUBEFGSQAQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O3S/c1-9(2)8-28(26,27)24-14-4-3-13(20)15(16(14)21)17(25)12-7-23-18-11(12)5-10(19)6-22-18/h3-7,9,17,24-25H,8H2,1-2H3,(H,22,23).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 474.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 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)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 59569597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).