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

C22H27BrN6O4 — CID 67045494

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

tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67045494) has the molecular formula C22H27BrN6O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 67045494
• Molecular Formula: C22H27BrN6O4
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: Cc1nc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)co1
• InChI: InChI=1S/C22H27BrN6O4/c1-12-26-16(11-32-12)20(30)28-15-9-25-19-17(15)18(14(23)8-24-19)29-7-5-6-13(10-29)27-21(31)33-22(2,3)4/h8-9,11,13H,5-7,10H2,1-4H3,(H,24,25)(H,27,31)(H,28,30)/t13-/m1/s1
• InChIKey: VGUXCFWHTHPJNG-CYBMUJFWSA-N
• XLogP: 4.37
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67045494) is tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is Cc1nc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)co1.

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

The InChIKey is VGUXCFWHTHPJNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27BrN6O4/c1-12-26-16(11-32-12)20(30)28-15-9-25-19-17(15)18(14(23)8-24-19)29-7-5-6-13(10-29)27-21(31)33-22(2,3)4/h8-9,11,13H,5-7,10H2,1-4H3,(H,24,25)(H,27,31)(H,28,30)/t13-/m1/s1.

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

tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 519.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67045494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).