tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C25H26BrN7O2 — CID 169103626

About tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169103626) has the molecular formula C25H26BrN7O2 and a molecular weight of 536.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169103626
• Molecular Formula: C25H26BrN7O2
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.13
• IUPAC Name: tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: Cn1cc2ccc(C#Cc3nn([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4c(Br)cnc(N)c34)cc2n1
• InChI: InChI=1S/C25H26BrN7O2/c1-25(2,3)35-24(34)32-10-9-17(14-32)33-22-18(26)12-28-23(27)21(22)19(30-33)8-6-15-5-7-16-13-31(4)29-20(16)11-15/h5,7,11-13,17H,9-10,14H2,1-4H3,(H2,27,28)/t17-/m0/s1
• InChIKey: LBGOBXBOGRMSGO-KRWDZBQOSA-N
• XLogP: 4.24
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169103626) is tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is Cn1cc2ccc(C#Cc3nn([C@H]4CCN(C(=O)OC(C)(C)C)C4)c4c(Br)cnc(N)c34)cc2n1.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is LBGOBXBOGRMSGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26BrN7O2/c1-25(2,3)35-24(34)32-10-9-17(14-32)33-22-18(26)12-28-23(27)21(22)19(30-33)8-6-15-5-7-16-13-31(4)29-20(16)11-15/h5,7,11-13,17H,9-10,14H2,1-4H3,(H2,27,28)/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 536.43 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(2-methylindazol-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169103626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).