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

C39H45F3N6O4 — CID 177014168

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

N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane (PubChem CID 177014168) has the molecular formula C39H45F3N6O4 and a molecular weight of 718.82 g/mol. Its IUPAC name is N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane.

Molecular Properties

• Compound Name: N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane
• PubChem CID: 177014168
• Molecular Formula: C39H45F3N6O4
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.35
• IUPAC Name: N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane
• SMILES: C.C=C(CN1CCC(C)(O)C1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21
• InChI: InChI=1S/C22H19F3N4O2.C16H22N2O2.CH4/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;1-13(11-18-9-8-16(2,20)12-18)15(19)17-10-14-6-4-3-5-7-14;/h3-11,13,18H,2,12H2,1H3,(H,27,30);3-7,20H,1,8-12H2,2H3,(H,17,19);1H4
• InChIKey: YYYXCUKFTJXQRS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane?

The IUPAC name of N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane (CID 177014168) is N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane.

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

The canonical SMILES for N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane is C.C=C(CN1CCC(C)(O)C1)C(=O)NCc1ccccc1.CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21.

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

The InChIKey is YYYXCUKFTJXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2.C16H22N2O2.CH4/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;1-13(11-18-9-8-16(2,20)12-18)15(19)17-10-14-6-4-3-5-7-14;/h3-11,13,18H,2,12H2,1H3,(H,27,30);3-7,20H,1,8-12H2,2H3,(H,17,19);1H4.

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

N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane has a molecular weight of 718.82 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]prop-2-enamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide;methane is sourced from PubChem (CID 177014168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).