tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate

C25H31BrN6O4 — CID 86703412

About tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 86703412) has the molecular formula C25H31BrN6O4 and a molecular weight of 559.47 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 86703412
• Molecular Formula: C25H31BrN6O4
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.16
• IUPAC Name: tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1
• InChI: InChI=1S/C25H31BrN6O4/c1-14-10-15(2)29-23(34)18(14)12-27-22(33)17-11-20(26)30-21-19(17)13-28-32(21)16-6-8-31(9-7-16)24(35)36-25(3,4)5/h10-11,13,16H,6-9,12H2,1-5H3,(H,27,33)(H,29,34)
• InChIKey: YTMNEGGAZMYECL-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate (CID 86703412) is tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate is Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1.

What is the InChIKey of tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is YTMNEGGAZMYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O4/c1-14-10-15(2)29-23(34)18(14)12-27-22(33)17-11-20(26)30-21-19(17)13-28-32(21)16-6-8-31(9-7-16)24(35)36-25(3,4)5/h10-11,13,16H,6-9,12H2,1-5H3,(H,27,33)(H,29,34).

What are the key properties of tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 559.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-bromo-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86703412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).