4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C22H21BrN4O2 — CID 118085815

IUPAC4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O2/c1-14-21(20(29)13-26-8-6-18(28)7-9-26)22-19(10-16(23)12-25-22)27(14)17-4-2-15(11-24)3-5-17/h2-5,10,12,18,28H,6-9,13H2,1H3
InChIKeyPOBXYKCOJQZEJE-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.61
Rot. Bonds4

About 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085815) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085815
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O2/c1-14-21(20(29)13-26-8-6-18(28)7-9-26)22-19(10-16(23)12-25-22)27(14)17-4-2-15(11-24)3-5-17/h2-5,10,12,18,28H,6-9,13H2,1H3
InChIKeyPOBXYKCOJQZEJE-UHFFFAOYSA-N
XLogP3.61
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085815) is 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is POBXYKCOJQZEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-14-21(20(29)13-26-8-6-18(28)7-9-26)22-19(10-16(23)12-25-22)27(14)17-4-2-15(11-24)3-5-17/h2-5,10,12,18,28H,6-9,13H2,1H3.
What are the key properties of 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 453.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).