4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C23H23BrN4O3 — CID 155162020

IUPAC4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CC[C@H](CO)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23BrN4O3/c1-14-22(21(31)12-27-7-6-16(13-29)20(30)11-27)23-19(8-17(24)10-26-23)28(14)18-4-2-15(9-25)3-5-18/h2-5,8,10,16,20,29-30H,6-7,11-13H2,1H3/t16-,20+/m1/s1
InChIKeyWORODEPEMMWJLH-UZLBHIALSA-N
MW483.37 g/mol
LogP2.83
Rot. Bonds5

About 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 155162020) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID155162020
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CC[C@H](CO)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23BrN4O3/c1-14-22(21(31)12-27-7-6-16(13-29)20(30)11-27)23-19(8-17(24)10-26-23)28(14)18-4-2-15(9-25)3-5-18/h2-5,8,10,16,20,29-30H,6-7,11-13H2,1H3/t16-,20+/m1/s1
InChIKeyWORODEPEMMWJLH-UZLBHIALSA-N
XLogP2.83
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 155162020) is 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CC[C@H](CO)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is WORODEPEMMWJLH-UZLBHIALSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-14-22(21(31)12-27-7-6-16(13-29)20(30)11-27)23-19(8-17(24)10-26-23)28(14)18-4-2-15(9-25)3-5-18/h2-5,8,10,16,20,29-30H,6-7,11-13H2,1H3/t16-,20+/m1/s1.
What are the key properties of 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 483.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-3-[2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 155162020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).