tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C21H30BrN5O4 — CID 123531793

About tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 123531793) has the molecular formula C21H30BrN5O4 and a molecular weight of 496.41 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 123531793
• Molecular Formula: C21H30BrN5O4
• Molecular Weight: 496.41 g/mol
• Exact Mass: 495.15
• IUPAC Name: tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCN(c2c(NC(=O)C(C)(O)CBr)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C21H30BrN5O4/c1-20(2,3)31-19(29)25-13-6-5-9-27(11-13)16-14-7-8-23-17(14)24-10-15(16)26-18(28)21(4,30)12-22/h7-8,10,13,30H,5-6,9,11-12H2,1-4H3,(H,23,24)(H,25,29)(H,26,28)
• InChIKey: ZEXPVZGHXWZXBB-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 123531793) is tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2c(NC(=O)C(C)(O)CBr)cnc3[nH]ccc23)C1.

What is the InChIKey of tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is ZEXPVZGHXWZXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN5O4/c1-20(2,3)31-19(29)25-13-6-5-9-27(11-13)16-14-7-8-23-17(14)24-10-15(16)26-18(28)21(4,30)12-22/h7-8,10,13,30H,5-6,9,11-12H2,1-4H3,(H,23,24)(H,25,29)(H,26,28).

What are the key properties of tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 496.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123531793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).