3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

C18H20N6O — CID 155253890

IUPAC3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H20N6O/c19-5-2-9-24-8-1-3-13(12-24)23-16-14-4-6-20-17(14)22-11-15(16)18-21-7-10-25-18/h4,6-7,10-11,13H,1-3,8-9,12H2,(H2,20,22,23)
InChIKeyHKBDIWOLXQUNEE-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.01
Rot. Bonds5

About 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 155253890) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID155253890
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H20N6O/c19-5-2-9-24-8-1-3-13(12-24)23-16-14-4-6-20-17(14)22-11-15(16)18-21-7-10-25-18/h4,6-7,10-11,13H,1-3,8-9,12H2,(H2,20,22,23)
InChIKeyHKBDIWOLXQUNEE-UHFFFAOYSA-N
XLogP3.01
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 155253890) is 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is N#CCCN1CCCC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is HKBDIWOLXQUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c19-5-2-9-24-8-1-3-13(12-24)23-16-14-4-6-20-17(14)22-11-15(16)18-21-7-10-25-18/h4,6-7,10-11,13H,1-3,8-9,12H2,(H2,20,22,23).
What are the key properties of 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 336.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 155253890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).