5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C33H32F3N5O4 — CID 58630101

About 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630101) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 58630101
• Molecular Formula: C33H32F3N5O4
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.24
• IUPAC Name: 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccccc2)CC3)c(C(=O)NCCCC(=O)NCCc2ccccc2)c1
• InChI: InChI=1S/C33H32F3N5O4/c1-45-24-14-15-27(26(21-24)31(43)38-18-8-13-28(42)37-19-16-22-9-4-2-5-10-22)41-29-25(30(39-41)33(34,35)36)17-20-40(32(29)44)23-11-6-3-7-12-23/h2-7,9-12,14-15,21H,8,13,16-20H2,1H3,(H,37,42)(H,38,43)
• InChIKey: MZVRVAVVMBLQON-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The IUPAC name of 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630101) is 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

What is the SMILES notation for 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The canonical SMILES for 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccccc2)CC3)c(C(=O)NCCCC(=O)NCCc2ccccc2)c1.

What is the InChIKey of 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The InChIKey is MZVRVAVVMBLQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-45-24-14-15-27(26(21-24)31(43)38-18-8-13-28(42)37-19-16-22-9-4-2-5-10-22)41-29-25(30(39-41)33(34,35)36)17-20-40(32(29)44)23-11-6-3-7-12-23/h2-7,9-12,14-15,21H,8,13,16-20H2,1H3,(H,37,42)(H,38,43).

What are the key properties of 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 619.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[4-oxo-4-(2-phenylethylamino)butyl]-2-[7-oxo-6-phenyl-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).