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

C22H21BrN4O3 — CID 118085915

IUPAC4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CC[C@H](O)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-7-6-18(28)19(29)11-26)22-17(8-15(23)10-25-22)27(13)16-4-2-14(9-24)3-5-16/h2-5,8,10,18-19,28-29H,6-7,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyHVZDHJOKOLPEQT-OALUTQOASA-N
MW469.34 g/mol
LogP2.58
Rot. Bonds4

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

4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085915) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085915
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CC[C@H](O)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-7-6-18(28)19(29)11-26)22-17(8-15(23)10-25-22)27(13)16-4-2-14(9-24)3-5-16/h2-5,8,10,18-19,28-29H,6-7,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyHVZDHJOKOLPEQT-OALUTQOASA-N
XLogP2.58
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-bromo-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085816
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
4-[6-(aminomethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 140919680
2-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetic acid
CID 118078551
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 140752345
ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate
CID 140752289
1-[1-(4-chlorophenyl)-2-methyl-6-[2-(methylsulfanylamino)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 122694797
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide
CID 118086093
N-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-5-yl]-N-methylacetamide
CID 155162030
tert-butyl N-[1-[2-[1-(4-cyanophenyl)-2-methylindol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166966310
2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
CID 140752263
1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 122694745

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085915) is 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CC[C@H](O)[C@@H](O)C2)c2ncc(Br)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is HVZDHJOKOLPEQT-OALUTQOASA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-13-21(20(30)12-26-7-6-18(28)19(29)11-26)22-17(8-15(23)10-25-22)27(13)16-4-2-14(9-24)3-5-16/h2-5,8,10,18-19,28-29H,6-7,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-bromo-3-[2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 469.34 g/mol, XLogP of 2.58, 4 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-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).