tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

C34H36F3N5O4 — CID 177014218

About tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 177014218) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• PubChem CID: 177014218
• Molecular Formula: C34H36F3N5O4
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.27
• IUPAC Name: tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21
• InChI: InChI=1S/C22H19F3N4O2.C12H17NO2/c1-2-28-20-15(13-26-29(20)17-9-4-3-5-10-17)12-18(21(28)31)27-19(30)14-7-6-8-16(11-14)22(23,24)25;1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h3-11,13,18H,2,12H2,1H3,(H,27,30);4-8H,9H2,1-3H3,(H,13,14)
• InChIKey: XNMOIQRYYSFGFI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The IUPAC name of tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (CID 177014218) is tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is CC(C)(C)OC(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21.

What is the InChIKey of tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The InChIKey is XNMOIQRYYSFGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2.C12H17NO2/c1-2-28-20-15(13-26-29(20)17-9-4-3-5-10-17)12-18(21(28)31)27-19(30)14-7-6-8-16(11-14)22(23,24)25;1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h3-11,13,18H,2,12H2,1H3,(H,27,30);4-8H,9H2,1-3H3,(H,13,14).

What are the key properties of tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 635.69 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-benzylcarbamate;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).