tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate

C29H33FN6O4 — CID 59740881

About tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate (PubChem CID 59740881) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 59740881
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)C(=O)C1
• InChI: InChI=1S/C29H33FN6O4/c1-29(2,3)40-28(39)35-14-15-36(25(37)19-35)24-10-9-23(27(38)33-18-21-7-5-12-31-17-21)26(34-24)32-13-11-20-6-4-8-22(30)16-20/h4-10,12,16-17H,11,13-15,18-19H2,1-3H3,(H,32,34)(H,33,38)
• InChIKey: RUIQRRIHYXKZCI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate (CID 59740881) is tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)C(=O)C1.

What is the InChIKey of tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is RUIQRRIHYXKZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-29(2,3)40-28(39)35-14-15-36(25(37)19-35)24-10-9-23(27(38)33-18-21-7-5-12-31-17-21)26(34-24)32-13-11-20-6-4-8-22(30)16-20/h4-10,12,16-17H,11,13-15,18-19H2,1-3H3,(H,32,34)(H,33,38).

What are the key properties of tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 59740881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).