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

C17H14BrF3N4O3S — CID 58251963

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C17H14BrF3N4O3S/c18-11-8-23-16-10(11)6-9(7-22-16)24-17(26)14-12(20)2-3-13(15(14)21)25-29(27,28)5-1-4-19/h2-3,6-8,25H,1,4-5H2,(H,22,23)(H,24,26)
InChIKeyXGGWOOSUJDEUIV-UHFFFAOYSA-N
MW491.29 g/mol
LogP3.96
Rot. Bonds7

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

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide (PubChem CID 58251963) has the molecular formula C17H14BrF3N4O3S and a molecular weight of 491.29 g/mol. Its IUPAC name is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide
PubChem CID58251963
Molecular FormulaC17H14BrF3N4O3S
Molecular Weight491.29 g/mol
Exact Mass489.99
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C17H14BrF3N4O3S/c18-11-8-23-16-10(11)6-9(7-22-16)24-17(26)14-12(20)2-3-13(15(14)21)25-29(27,28)5-1-4-19/h2-3,6-8,25H,1,4-5H2,(H,22,23)(H,24,26)
InChIKeyXGGWOOSUJDEUIV-UHFFFAOYSA-N
XLogP3.96
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.96
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-(3-fluoropropylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide (CID 58251963) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide is O=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCCF)c1F.
What is the InChIKey of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide?
The InChIKey is XGGWOOSUJDEUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O3S/c18-11-8-23-16-10(11)6-9(7-22-16)24-17(26)14-12(20)2-3-13(15(14)21)25-29(27,28)5-1-4-19/h2-3,6-8,25H,1,4-5H2,(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-(3-fluoropropylsulfonylamino)benzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3-fluoropropylsulfonylamino)benzamide has a molecular weight of 491.29 g/mol, XLogP of 3.96, 7 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-(3-fluoropropylsulfonylamino)benzamide is sourced from PubChem (CID 58251963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).