tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C24H26BrN7O4 — CID 142749932

About tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749932) has the molecular formula C24H26BrN7O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 142749932
• Molecular Formula: C24H26BrN7O4
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.12
• IUPAC Name: tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4ccc(Br)cc4o3)c3c(N)nccc32)C1
• InChI: InChI=1S/C24H26BrN7O4/c1-24(2,3)36-23(34)31-10-4-5-14(12-31)32-16-8-9-27-20(26)18(16)19(30-32)21(33)29-22-28-15-7-6-13(25)11-17(15)35-22/h6-9,11,14H,4-5,10,12H2,1-3H3,(H2,26,27)(H,28,29,33)/t14-/m1/s1
• InChIKey: CQRGSWCPDFWLNR-CQSZACIVSA-N
• XLogP: 4.74
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749932) is tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4ccc(Br)cc4o3)c3c(N)nccc32)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is CQRGSWCPDFWLNR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26BrN7O4/c1-24(2,3)36-23(34)31-10-4-5-14(12-31)32-16-8-9-27-20(26)18(16)19(30-32)21(33)29-22-28-15-7-6-13(25)11-17(15)35-22/h6-9,11,14H,4-5,10,12H2,1-3H3,(H2,26,27)(H,28,29,33)/t14-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 556.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).