N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

C41H46F3N7O4 — CID 177014713

About N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 177014713) has the molecular formula C41H46F3N7O4 and a molecular weight of 757.86 g/mol. Its IUPAC name is N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• PubChem CID: 177014713
• Molecular Formula: C41H46F3N7O4
• Molecular Weight: 757.86 g/mol
• Exact Mass: 757.36
• IUPAC Name: N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• SMILES: C=C(CN1CCN(C2COC2)CC1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C23H21F3N4O2.C18H25N3O2/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;1-15(18(22)19-11-16-5-3-2-4-6-16)12-20-7-9-21(10-8-20)17-13-23-14-17/h4-12,19H,3,13H2,1-2H3,(H,27,31);2-6,17H,1,7-14H2,(H,19,22)
• InChIKey: GUCLHEZCSLSOJN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.86
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (CID 177014713) is N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is C=C(CN1CCN(C2COC2)CC1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The InChIKey is GUCLHEZCSLSOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C18H25N3O2/c1-3-29-21-18(14(2)28-30(21)17-10-5-4-6-11-17)13-19(22(29)32)27-20(31)15-8-7-9-16(12-15)23(24,25)26;1-15(18(22)19-11-16-5-3-2-4-6-16)12-20-7-9-21(10-8-20)17-13-23-14-17/h4-12,19H,3,13H2,1-2H3,(H,27,31);2-6,17H,1,7-14H2,(H,19,22).

What are the key properties of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 757.86 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).