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

C18H23N5O2 — CID 155253888

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 Name: 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
• PubChem CID: 155253888
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1C(Nc2c(C#N)cnc3[nH]ccc23)CCCN1C(=O)O
• InChI: 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)
• InChIKey: LJBACQXGYPVEQL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 105.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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).