tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C24H29BrN6O4 — CID 67045127

About tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67045127) has the molecular formula C24H29BrN6O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 67045127
• Molecular Formula: C24H29BrN6O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCCC(NC(=O)OC(C)(C)C)C4)c23)n1
• InChI: InChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)28-14-7-6-10-31(13-14)20-15(25)11-26-21-19(20)17(12-27-21)30-22(32)16-8-5-9-18(29-16)34-4/h5,8-9,11-12,14H,6-7,10,13H2,1-4H3,(H,26,27)(H,28,33)(H,30,32)
• InChIKey: WCRLQRHBWZHFQX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67045127) is tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is COc1cccc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCCC(NC(=O)OC(C)(C)C)C4)c23)n1.

What is the InChIKey of tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is WCRLQRHBWZHFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)28-14-7-6-10-31(13-14)20-15(25)11-26-21-19(20)17(12-27-21)30-22(32)16-8-5-9-18(29-16)34-4/h5,8-9,11-12,14H,6-7,10,13H2,1-4H3,(H,26,27)(H,28,33)(H,30,32).

What are the key properties of tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 545.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-bromo-3-[(6-methoxypyridine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67045127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).