5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

C22H21BrN4O3 — CID 123792591

IUPAC5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cc2C#N)CC1
InChIInChI=1S/C22H21BrN4O3/c1-13(28)22(29)27-6-4-17(5-7-27)30-20-3-2-14(8-15(20)10-24)19-12-26-21-18(19)9-16(23)11-25-21/h2-3,8-9,11-13,17,28H,4-7H2,1H3,(H,25,26)
InChIKeyNEYJYTNZVXSAAA-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.61
Rot. Bonds4

About 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 123792591) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
PubChem CID123792591
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cc2C#N)CC1
InChIInChI=1S/C22H21BrN4O3/c1-13(28)22(29)27-6-4-17(5-7-27)30-20-3-2-14(8-15(20)10-24)19-12-26-21-18(19)9-16(23)11-25-21/h2-3,8-9,11-13,17,28H,4-7H2,1H3,(H,25,26)
InChIKeyNEYJYTNZVXSAAA-UHFFFAOYSA-N
XLogP3.61
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 90028206
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944145
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
CID 154322024
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944579
2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 123876586
tert-butyl 4-[4-[5-bromo-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyanophenoxy]piperidine-1-carboxylate
CID 90020796
(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 72944581
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72943216
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 140654758

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (CID 123792591) is 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is CC(O)C(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(Br)cc34)cc2C#N)CC1.
What is the InChIKey of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is NEYJYTNZVXSAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-13(28)22(29)27-6-4-17(5-7-27)30-20-3-2-14(8-15(20)10-24)19-12-26-21-18(19)9-16(23)11-25-21/h2-3,8-9,11-13,17,28H,4-7H2,1H3,(H,25,26).
What are the key properties of 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 469.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 123792591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).