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

C17H14BrF3N4O3S — CID 146502469

IUPACN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F)N1CCC(F)C1
InChIInChI=1S/C17H14BrF3N4O3S/c18-9-5-11-14(7-23-17(11)22-6-9)28-16-12(20)1-2-13(15(16)21)24-29(26,27)25-4-3-10(19)8-25/h1-2,5-7,10,24H,3-4,8H2,(H,22,23)
InChIKeyDEVPHZACVBTJSV-UHFFFAOYSA-N
MW491.29 g/mol
LogP4.10
Rot. Bonds5

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

N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502469) has the molecular formula C17H14BrF3N4O3S and a molecular weight of 491.29 g/mol. Its IUPAC name is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID146502469
Molecular FormulaC17H14BrF3N4O3S
Molecular Weight491.29 g/mol
Exact Mass489.99
IUPAC NameN-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F)N1CCC(F)C1
InChIInChI=1S/C17H14BrF3N4O3S/c18-9-5-11-14(7-23-17(11)22-6-9)28-16-12(20)1-2-13(15(16)21)24-29(26,27)25-4-3-10(19)8-25/h1-2,5-7,10,24H,3-4,8H2,(H,22,23)
InChIKeyDEVPHZACVBTJSV-UHFFFAOYSA-N
XLogP4.10
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluoroaniline
CID 146501921
(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742127
(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502209
N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167399067
(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 131966901
(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741865
N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502454
(3R)-N-[3-[5-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 166841218
(3R)-N-[3-[5-[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 135174944
N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 142574756
(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812795
(3R)-N-[2,4-difluoro-3-[5-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175523186

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502469) is N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(Oc2c[nH]c3ncc(Br)cc23)c1F)N1CCC(F)C1.
What is the InChIKey of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is DEVPHZACVBTJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O3S/c18-9-5-11-14(7-23-17(11)22-6-9)28-16-12(20)1-2-13(15(16)21)24-29(26,27)25-4-3-10(19)8-25/h1-2,5-7,10,24H,3-4,8H2,(H,22,23).
What are the key properties of N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 491.29 g/mol, XLogP of 4.10, 5 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)oxy]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).