(3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

C36H39F3N8O4 — CID 177014745

About (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide

(3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 177014745) has the molecular formula C36H39F3N8O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 177014745
• Molecular Formula: C36H39F3N8O4
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.30
• IUPAC Name: (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: C=C(C(=O)NCc1ccccc1)[C@@H](C)N(C)C1COC1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21
• InChI: InChI=1S/C20H17F3N6O2.C16H22N2O2/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-12(13(2)18(3)15-10-20-11-15)16(19)17-9-14-7-5-4-6-8-14/h3-9,11,14H,2,10H2,1H3,(H,26,30);4-8,13,15H,1,9-11H2,2-3H3,(H,17,19)/t;13-/m.1/s1
• InChIKey: BDSNJBPGYRDYDN-UICPXCLUSA-N
• XLogP: 3.97
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 177014745) is (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide is C=C(C(=O)NCc1ccccc1)[C@@H](C)N(C)C1COC1.CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)Cc2cnn(-c3ccccc3)c21.

What is the InChIKey of (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is BDSNJBPGYRDYDN-UICPXCLUSA-N. The full InChI is InChI=1S/C20H17F3N6O2.C16H22N2O2/c1-2-28-18-12(11-25-29(18)13-6-4-3-5-7-13)10-14(19(28)31)26-17(30)16-24-9-8-15(27-16)20(21,22)23;1-12(13(2)18(3)15-10-20-11-15)16(19)17-9-14-7-5-4-6-8-14/h3-9,11,14H,2,10H2,1H3,(H,26,30);4-8,13,15H,1,9-11H2,2-3H3,(H,17,19)/t;13-/m.1/s1.

What are the key properties of (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide?

(3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 704.75 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-2-methylidene-3-[methyl(oxetan-3-yl)amino]butanamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 177014745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).