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2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid

C18H23N5O2 — CID 155253888

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Nc2c(C#N)cnc3[nH]ccc23)CCCN1C(=O)O
InChIInChI=1S/C18H23N5O2/c1-18(2,3)15-13(5-4-8-23(15)17(24)25)22-14-11(9-19)10-21-16-12(14)6-7-20-16/h6-7,10,13,15H,4-5,8H2,1-3H3,(H,24,25)(H2,20,21,22)
InChIKeyLJBACQXGYPVEQL-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.40
Rot. Bonds2

About 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid

2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid (PubChem CID 155253888) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
PubChem CID155253888
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Nc2c(C#N)cnc3[nH]ccc23)CCCN1C(=O)O
InChIInChI=1S/C18H23N5O2/c1-18(2,3)15-13(5-4-8-23(15)17(24)25)22-14-11(9-19)10-21-16-12(14)6-7-20-16/h6-7,10,13,15H,4-5,8H2,1-3H3,(H,24,25)(H2,20,21,22)
InChIKeyLJBACQXGYPVEQL-UHFFFAOYSA-N
XLogP3.40
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid (CID 155253888) is 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid is CC(C)(C)C1C(Nc2c(C#N)cnc3[nH]ccc23)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
The InChIKey is LJBACQXGYPVEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-18(2,3)15-13(5-4-8-23(15)17(24)25)22-14-11(9-19)10-21-16-12(14)6-7-20-16/h6-7,10,13,15H,4-5,8H2,1-3H3,(H,24,25)(H2,20,21,22).
What are the key properties of 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid?
2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid has a molecular weight of 341.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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