N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide

C18H17BrF2N4O3S — CID 58252012

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-9(2)8-29(27,28)25-14-4-3-13(20)15(16(14)21)18(26)24-10-5-11-12(19)7-23-17(11)22-6-10/h3-7,9,25H,8H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyUQUWSECDUDFNPU-UHFFFAOYSA-N
MW487.33 g/mol
LogP4.25
Rot. Bonds6

About N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide (PubChem CID 58252012) has the molecular formula C18H17BrF2N4O3S and a molecular weight of 487.33 g/mol. Its IUPAC name is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide
PubChem CID58252012
Molecular FormulaC18H17BrF2N4O3S
Molecular Weight487.33 g/mol
Exact Mass486.02
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-9(2)8-29(27,28)25-14-4-3-13(20)15(16(14)21)18(26)24-10-5-11-12(19)7-23-17(11)22-6-10/h3-7,9,25H,8H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyUQUWSECDUDFNPU-UHFFFAOYSA-N
XLogP4.25
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide (CID 58252012) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F.
What is the InChIKey of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide?
The InChIKey is UQUWSECDUDFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O3S/c1-9(2)8-29(27,28)25-14-4-3-13(20)15(16(14)21)18(26)24-10-5-11-12(19)7-23-17(11)22-6-10/h3-7,9,25H,8H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide has a molecular weight of 487.33 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2-methylpropylsulfonylamino)benzamide is sourced from PubChem (CID 58252012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).