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

C17H14BrF3N4O3S — CID 87290006

IUPACN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIInChI=1S/C17H14BrF3N4O3S/c1-2-3-29(27,28)25-12-5-11(19)14(20)13(15(12)21)17(26)24-8-4-9-10(18)7-23-16(9)22-6-8/h4-7,25H,2-3H2,1H3,(H,22,23)(H,24,26)
InChIKeyWFGXFJKXNGPZNL-UHFFFAOYSA-N
MW491.29 g/mol
LogP4.15
Rot. Bonds6

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

N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide (PubChem CID 87290006) 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)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide
PubChem CID87290006
Molecular FormulaC17H14BrF3N4O3S
Molecular Weight491.29 g/mol
Exact Mass489.99
IUPAC NameN-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]cc(Br)c3c2)c1F
InChIInChI=1S/C17H14BrF3N4O3S/c1-2-3-29(27,28)25-12-5-11(19)14(20)13(15(12)21)17(26)24-8-4-9-10(18)7-23-16(9)22-6-8/h4-7,25H,2-3H2,1H3,(H,22,23)(H,24,26)
InChIKeyWFGXFJKXNGPZNL-UHFFFAOYSA-N
XLogP4.15
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide (CID 87290006) is N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1cc(F)c(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)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide?
The InChIKey is WFGXFJKXNGPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O3S/c1-2-3-29(27,28)25-12-5-11(19)14(20)13(15(12)21)17(26)24-8-4-9-10(18)7-23-16(9)22-6-8/h4-7,25H,2-3H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide?
N-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide has a molecular weight of 491.29 g/mol, XLogP of 4.15, 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)-2,3,6-trifluoro-5-(propylsulfonylamino)benzamide is sourced from PubChem (CID 87290006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).