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

C25H29BrN6O — CID 171623177

About 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171623177) has the molecular formula C25H29BrN6O and a molecular weight of 509.45 g/mol. Its IUPAC name is 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171623177
• Molecular Formula: C25H29BrN6O
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@@H](c1cc2c(Br)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1)N(C)C
• InChI: InChI=1S/C25H29BrN6O/c1-15(30(2)3)21-12-19-20(26)13-32(25(33)23(19)28-21)18-10-6-9-17(11-18)22(16-7-5-8-16)24-29-27-14-31(24)4/h6,9-16,22,28H,5,7-8H2,1-4H3/t15-,22+/m0/s1
• InChIKey: PXKDLTOISXNETK-OYHNWAKOSA-N
• XLogP: 4.76
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171623177) is 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@@H](c1cc2c(Br)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1)N(C)C.

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

The InChIKey is PXKDLTOISXNETK-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H29BrN6O/c1-15(30(2)3)21-12-19-20(26)13-32(25(33)23(19)28-21)18-10-6-9-17(11-18)22(16-7-5-8-16)24-29-27-14-31(24)4/h6,9-16,22,28H,5,7-8H2,1-4H3/t15-,22+/m0/s1.

What are the key properties of 4-bromo-6-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(1S)-1-(dimethylamino)ethyl]-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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 509.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1S)-1-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171623177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).