3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C21H22N6O2 — CID 155258716

IUPAC3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C21H22N6O2/c22-8-6-19(29)27-10-2-4-14(12-27)26-20-16-7-9-23-21(16)24-11-17(20)18-5-1-3-15(13-28)25-18/h1,3,5,7,9,11,14,28H,2,4,6,10,12-13H2,(H2,23,24,26)/t14-/m1/s1
InChIKeyMAZPUMZZDZZGOZ-CQSZACIVSA-N
MW390.45 g/mol
LogP2.43
Rot. Bonds5

About 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258716) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155258716
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C21H22N6O2/c22-8-6-19(29)27-10-2-4-14(12-27)26-20-16-7-9-23-21(16)24-11-17(20)18-5-1-3-15(13-28)25-18/h1,3,5,7,9,11,14,28H,2,4,6,10,12-13H2,(H2,23,24,26)/t14-/m1/s1
InChIKeyMAZPUMZZDZZGOZ-CQSZACIVSA-N
XLogP2.43
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155258716) is 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MAZPUMZZDZZGOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-8-6-19(29)27-10-2-4-14(12-27)26-20-16-7-9-23-21(16)24-11-17(20)18-5-1-3-15(13-28)25-18/h1,3,5,7,9,11,14,28H,2,4,6,10,12-13H2,(H2,23,24,26)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 390.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).