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

C24H29BrN6O3 — CID 90885671

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

tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 90885671) has the molecular formula C24H29BrN6O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
• PubChem CID: 90885671
• Molecular Formula: C24H29BrN6O3
• Molecular Weight: 529.44 g/mol
• Exact Mass: 528.15
• IUPAC Name: tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
• SMILES: Cc1cncc(C(=O)Nc2c[nH]c3ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]4CCCNC4)c23)c1
• InChI: InChI=1S/C24H29BrN6O3/c1-14-8-15(10-27-9-14)22(32)30-18-13-29-21-19(18)20(17(25)12-28-21)31(16-6-5-7-26-11-16)23(33)34-24(2,3)4/h8-10,12-13,16,26H,5-7,11H2,1-4H3,(H,28,29)(H,30,32)/t16-/m1/s1
• InChIKey: NVCIQHALVJQZTD-MRXNPFEDSA-N
• XLogP: 4.77
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (CID 90885671) is tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is Cc1cncc(C(=O)Nc2c[nH]c3ncc(Br)c(N(C(=O)OC(C)(C)C)[C@@H]4CCCNC4)c23)c1.

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

The InChIKey is NVCIQHALVJQZTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29BrN6O3/c1-14-8-15(10-27-9-14)22(32)30-18-13-29-21-19(18)20(17(25)12-28-21)31(16-6-5-7-26-11-16)23(33)34-24(2,3)4/h8-10,12-13,16,26H,5-7,11H2,1-4H3,(H,28,29)(H,30,32)/t16-/m1/s1.

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

tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 529.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 90885671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).