4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C26H29BrN6O2 — CID 171623173

About 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171623173) has the molecular formula C26H29BrN6O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171623173
• Molecular Formula: C26H29BrN6O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.15
• IUPAC Name: 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1
• InChI: InChI=1S/C26H29BrN6O2/c1-32-15-29-31-25(32)23(16-4-2-5-16)17-6-3-7-20(10-17)33-13-22(27)21-11-19(30-24(21)26(33)34)12-28-18-8-9-35-14-18/h3,6-7,10-11,13,15-16,18,23,28,30H,2,4-5,8-9,12,14H2,1H3/t18-,23-/m1/s1
• InChIKey: QMEPQGUHESNGDD-WZONZLPQSA-N
• XLogP: 4.02
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171623173) is 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1.

What is the InChIKey of 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is QMEPQGUHESNGDD-WZONZLPQSA-N. The full InChI is InChI=1S/C26H29BrN6O2/c1-32-15-29-31-25(32)23(16-4-2-5-16)17-6-3-7-20(10-17)33-13-22(27)21-11-19(30-24(21)26(33)34)12-28-18-8-9-35-14-18/h3,6-7,10-11,13,15-16,18,23,28,30H,2,4-5,8-9,12,14H2,1H3/t18-,23-/m1/s1.

What are the key properties of 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 537.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[[[(3R)-oxolan-3-yl]amino]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171623173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).