tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C25H28FN7O4 — CID 146608325

About tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146608325) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 146608325
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cnc(N)c2c(C(=O)Nc3nc4cc(F)ccc4o3)nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C25H28FN7O4/c1-13-11-28-21(27)18-19(22(34)30-23-29-16-10-14(26)7-8-17(16)36-23)31-33(20(13)18)15-6-5-9-32(12-15)24(35)37-25(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H2,27,28)(H,29,30,34)/t15-/m1/s1
• InChIKey: KLAWZLYNXQGRMD-OAHLLOKOSA-N
• XLogP: 4.43
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	4.43
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-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146608325) is tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is Cc1cnc(N)c2c(C(=O)Nc3nc4cc(F)ccc4o3)nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is KLAWZLYNXQGRMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-13-11-28-21(27)18-19(22(34)30-23-29-16-10-14(26)7-8-17(16)36-23)31-33(20(13)18)15-6-5-9-32(12-15)24(35)37-25(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H2,27,28)(H,29,30,34)/t15-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 4.43, 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-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146608325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).