4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C22H21BrN4O — CID 118085779

IUPAC4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O/c1-15-21(20(28)14-26-9-3-2-4-10-26)22-19(11-17(23)13-25-22)27(15)18-7-5-16(12-24)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3
InChIKeySMAMDKXPFTWUMK-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.64
Rot. Bonds4

About 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085779) has the molecular formula C22H21BrN4O and a molecular weight of 437.34 g/mol. Its IUPAC name is 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085779
Molecular FormulaC22H21BrN4O
Molecular Weight437.34 g/mol
Exact Mass436.09
IUPAC Name4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O/c1-15-21(20(28)14-26-9-3-2-4-10-26)22-19(11-17(23)13-25-22)27(15)18-7-5-16(12-24)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3
InChIKeySMAMDKXPFTWUMK-UHFFFAOYSA-N
XLogP4.64
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085779) is 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is SMAMDKXPFTWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O/c1-15-21(20(28)14-26-9-3-2-4-10-26)22-19(11-17(23)13-25-22)27(15)18-7-5-16(12-24)6-8-18/h5-8,11,13H,2-4,9-10,14H2,1H3.
What are the key properties of 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 437.34 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).