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

C17H12BrF5N4O3S — CID 58251948

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F
InChIInChI=1S/C17H12BrF5N4O3S/c18-10-7-25-15-9(10)5-8(6-24-15)26-16(28)13-11(19)1-2-12(14(13)20)27-31(29,30)4-3-17(21,22)23/h1-2,5-7,27H,3-4H2,(H,24,25)(H,26,28)
InChIKeyHDMNSKGKJQYZEK-UHFFFAOYSA-N
MW527.27 g/mol
LogP4.55
Rot. Bonds6

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

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide (PubChem CID 58251948) has the molecular formula C17H12BrF5N4O3S and a molecular weight of 527.27 g/mol. Its IUPAC name is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide
PubChem CID58251948
Molecular FormulaC17H12BrF5N4O3S
Molecular Weight527.27 g/mol
Exact Mass525.97
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide
SMILESO=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F
InChIInChI=1S/C17H12BrF5N4O3S/c18-10-7-25-15-9(10)5-8(6-24-15)26-16(28)13-11(19)1-2-12(14(13)20)27-31(29,30)4-3-17(21,22)23/h1-2,5-7,27H,3-4H2,(H,24,25)(H,26,28)
InChIKeyHDMNSKGKJQYZEK-UHFFFAOYSA-N
XLogP4.55
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.27
LogP ≤ 54.55
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-(3,3,3-trifluoropropylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide (CID 58251948) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide is O=C(Nc1cnc2[nH]cc(Br)c2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F.
What is the InChIKey of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide?
The InChIKey is HDMNSKGKJQYZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF5N4O3S/c18-10-7-25-15-9(10)5-8(6-24-15)26-16(28)13-11(19)1-2-12(14(13)20)27-31(29,30)4-3-17(21,22)23/h1-2,5-7,27H,3-4H2,(H,24,25)(H,26,28).
What are the key properties of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(3,3,3-trifluoropropylsulfonylamino)benzamide has a molecular weight of 527.27 g/mol, XLogP of 4.55, 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-(3,3,3-trifluoropropylsulfonylamino)benzamide is sourced from PubChem (CID 58251948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).