5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile

C25H20BrN3O2S — CID 144973057

IUPAC5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(Br)ccnc3n2Sc2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H20BrN3O2S/c26-22-8-11-28-25-21(22)15-23(29(25)32-20-4-2-1-3-5-20)17-6-7-24(18(14-17)16-27)31-19-9-12-30-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2
InChIKeyNSYJMYOYKHTRLG-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.45
Rot. Bonds5

About 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile

5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973057) has the molecular formula C25H20BrN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile
PubChem CID144973057
Molecular FormulaC25H20BrN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.05
IUPAC Name5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cc3c(Br)ccnc3n2Sc2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C25H20BrN3O2S/c26-22-8-11-28-25-21(22)15-23(29(25)32-20-4-2-1-3-5-20)17-6-7-24(18(14-17)16-27)31-19-9-12-30-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2
InChIKeyNSYJMYOYKHTRLG-UHFFFAOYSA-N
XLogP6.45
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)phenyl]morpholine
CID 144973144
5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537378
5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973232
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 118537670
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]formamide;5-cyclopropyl-1,2-oxazole
CID 145336303
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
CID 138576557
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123443117

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile (CID 144973057) is 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cc3c(Br)ccnc3n2Sc2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NSYJMYOYKHTRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2S/c26-22-8-11-28-25-21(22)15-23(29(25)32-20-4-2-1-3-5-20)17-6-7-24(18(14-17)16-27)31-19-9-12-30-13-10-19/h1-8,11,14-15,19H,9-10,12-13H2.
What are the key properties of 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile?
5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 506.43 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).