1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile

C22H23BrN4O — CID 10551027

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(N2CCOCC2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C22H23BrN4O/c1-14(2)16-4-5-19(18(23)11-16)27-13-17(12-24)21-20(10-15(3)25-22(21)27)26-6-8-28-9-7-26/h4-5,10-11,13-14H,6-9H2,1-3H3
InChIKeyKACNKJYBUQBAPA-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.93
Rot. Bonds3

About 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile

1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10551027) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10551027
Molecular FormulaC22H23BrN4O
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(N2CCOCC2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C22H23BrN4O/c1-14(2)16-4-5-19(18(23)11-16)27-13-17(12-24)21-20(10-15(3)25-22(21)27)26-6-8-28-9-7-26/h4-5,10-11,13-14H,6-9H2,1-3H3
InChIKeyKACNKJYBUQBAPA-UHFFFAOYSA-N
XLogP4.93
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10551027) is 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(N2CCOCC2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KACNKJYBUQBAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c1-14(2)16-4-5-19(18(23)11-16)27-13-17(12-24)21-20(10-15(3)25-22(21)27)26-6-8-28-9-7-26/h4-5,10-11,13-14H,6-9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 439.36 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10551027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).