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

C27H27BrFN7O2 — CID 169103630

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

tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169103630) has the molecular formula C27H27BrFN7O2 and a molecular weight of 580.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-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-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169103630
• Molecular Formula: C27H27BrFN7O2
• Molecular Weight: 580.46 g/mol
• Exact Mass: 579.14
• IUPAC Name: tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncc(Br)c32)C1
• InChI: InChI=1S/C27H27BrFN7O2/c1-27(2,3)38-26(37)34-9-8-17(13-34)36-24-18(28)12-31-25(30)23(24)20(33-36)7-4-15-10-21-22(11-19(15)29)35(14-32-21)16-5-6-16/h10-12,14,16-17H,5-6,8-9,13H2,1-3H3,(H2,30,31)/t17-/m0/s1
• InChIKey: MZEYAJWFZDTZOU-KRWDZBQOSA-N
• XLogP: 5.18
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	5.18
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-(1-cyclopropyl-6-fluorobenzimidazol-5-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-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169103630) is tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-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-(1-cyclopropyl-6-fluorobenzimidazol-5-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-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncc(Br)c32)C1.

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

The InChIKey is MZEYAJWFZDTZOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27BrFN7O2/c1-27(2,3)38-26(37)34-9-8-17(13-34)36-24-18(28)12-31-25(30)23(24)20(33-36)7-4-15-10-21-22(11-19(15)29)35(14-32-21)16-5-6-16/h10-12,14,16-17H,5-6,8-9,13H2,1-3H3,(H2,30,31)/t17-/m0/s1.

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

tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 5.18, 2 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-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169103630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).