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

C18H17BrF2N4O3S — CID 67155838

IUPACN-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C)c(Br)c3c2)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-3-6-29(27,28)25-13-5-4-12(20)14(16(13)21)18(26)24-10-7-11-15(19)9(2)23-17(11)22-8-10/h4-5,7-8,25H,3,6H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyMYCCLFDNHOHBFP-UHFFFAOYSA-N
MW487.33 g/mol
LogP4.32
Rot. Bonds6

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

N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 67155838) has the molecular formula C18H17BrF2N4O3S and a molecular weight of 487.33 g/mol. Its IUPAC name is N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID67155838
Molecular FormulaC18H17BrF2N4O3S
Molecular Weight487.33 g/mol
Exact Mass486.02
IUPAC NameN-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C)c(Br)c3c2)c1F
InChIInChI=1S/C18H17BrF2N4O3S/c1-3-6-29(27,28)25-13-5-4-12(20)14(16(13)21)18(26)24-10-7-11-15(19)9(2)23-17(11)22-8-10/h4-5,7-8,25H,3,6H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyMYCCLFDNHOHBFP-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 67155838) is N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C)c(Br)c3c2)c1F.
What is the InChIKey of N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is MYCCLFDNHOHBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O3S/c1-3-6-29(27,28)25-13-5-4-12(20)14(16(13)21)18(26)24-10-7-11-15(19)9(2)23-17(11)22-8-10/h4-5,7-8,25H,3,6H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 487.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67155838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).