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

C16H10BrF5N4O3S — CID 58251953

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F
InChIInChI=1S/C16H10BrF5N4O3S/c17-9-5-24-14-8(9)3-7(4-23-14)25-15(27)12-10(18)1-2-11(13(12)19)26-30(28,29)6-16(20,21)22/h1-5,26H,6H2,(H,23,24)(H,25,27)
InChIKeyCGIYYONTBCPAFB-UHFFFAOYSA-N
MW513.24 g/mol
LogP4.16
Rot. Bonds5

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

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide (PubChem CID 58251953) has the molecular formula C16H10BrF5N4O3S and a molecular weight of 513.24 g/mol. Its IUPAC name is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide
PubChem CID58251953
Molecular FormulaC16H10BrF5N4O3S
Molecular Weight513.24 g/mol
Exact Mass511.96
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F
InChIInChI=1S/C16H10BrF5N4O3S/c17-9-5-24-14-8(9)3-7(4-23-14)25-15(27)12-10(18)1-2-11(13(12)19)26-30(28,29)6-16(20,21)22/h1-5,26H,6H2,(H,23,24)(H,25,27)
InChIKeyCGIYYONTBCPAFB-UHFFFAOYSA-N
XLogP4.16
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.24
LogP ≤ 54.16
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-(2,2,2-trifluoroethylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide (CID 58251953) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide is O=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F.
What is the InChIKey of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide?
The InChIKey is CGIYYONTBCPAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF5N4O3S/c17-9-5-24-14-8(9)3-7(4-23-14)25-15(27)12-10(18)1-2-11(13(12)19)26-30(28,29)6-16(20,21)22/h1-5,26H,6H2,(H,23,24)(H,25,27).
What are the key properties of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzamide has a molecular weight of 513.24 g/mol, XLogP of 4.16, 5 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-(2,2,2-trifluoroethylsulfonylamino)benzamide is sourced from PubChem (CID 58251953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).