N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide

C18H17BrF2N4O3S — CID 135147064

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-25(2)5-6-29(27,28)24-14-4-3-13(20)15(16(14)21)17(26)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,24H,5-6H2,1-2H3,(H,22,23)
InChIKeyBXOWIYFCRGFUTB-UHFFFAOYSA-N
MW487.33 g/mol
LogP3.14
Rot. Bonds7

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 135147064) has the molecular formula C18H17BrF2N4O3S and a molecular weight of 487.33 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide
PubChem CID135147064
Molecular FormulaC18H17BrF2N4O3S
Molecular Weight487.33 g/mol
Exact Mass486.02
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-25(2)5-6-29(27,28)24-14-4-3-13(20)15(16(14)21)17(26)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,24H,5-6H2,1-2H3,(H,22,23)
InChIKeyBXOWIYFCRGFUTB-UHFFFAOYSA-N
XLogP3.14
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide (CID 135147064) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide is CN(C)CCS(=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]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide?
The InChIKey is BXOWIYFCRGFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O3S/c1-25(2)5-6-29(27,28)24-14-4-3-13(20)15(16(14)21)17(26)12-9-23-18-11(12)7-10(19)8-22-18/h3-4,7-9,24H,5-6H2,1-2H3,(H,22,23).
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 487.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 135147064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).