tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C31H33F2N5O4 — CID 46256752

About tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 46256752) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 46256752
• Molecular Formula: C31H33F2N5O4
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.25
• IUPAC Name: tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cc(F)ccc4F)cn3n2)cc1
• InChI: InChI=1S/C31H33F2N5O4/c1-5-41-22-9-6-19(7-10-22)25-17-27-35-28(20-12-14-37(15-13-20)30(40)42-31(2,3)4)23(18-38(27)36-25)29(39)34-26-16-21(32)8-11-24(26)33/h6-11,16-18,20H,5,12-15H2,1-4H3,(H,34,39)
• InChIKey: DLPIZSZRDLUHMU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 46256752) is tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cc(F)ccc4F)cn3n2)cc1.

What is the InChIKey of tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is DLPIZSZRDLUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-5-41-22-9-6-19(7-10-22)25-17-27-35-28(20-12-14-37(15-13-20)30(40)42-31(2,3)4)23(18-38(27)36-25)29(39)34-26-16-21(32)8-11-24(26)33/h6-11,16-18,20H,5,12-15H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 577.63 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(2,5-difluorophenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).