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

C31H29F3N4O6S — CID 58630133

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

5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630133) has the molecular formula C31H29F3N4O6S and a molecular weight of 642.66 g/mol. Its IUPAC name is 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 58630133
• Molecular Formula: C31H29F3N4O6S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.18
• IUPAC Name: 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: COCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3S(C)(=O)=O)cc1)CC2
• InChI: InChI=1S/C31H29F3N4O6S/c1-43-17-15-35-29(39)24-18-21(44-2)12-13-25(24)38-27-23(28(36-38)31(32,33)34)14-16-37(30(27)40)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,41)42/h4-13,18H,14-17H2,1-3H3,(H,35,39)
• InChIKey: AGCHLKLOXKZBNI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?

The IUPAC name of 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630133) is 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

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

The canonical SMILES for 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COCCNC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3S(C)(=O)=O)cc1)CC2.

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

The InChIKey is AGCHLKLOXKZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O6S/c1-43-17-15-35-29(39)24-18-21(44-2)12-13-25(24)38-27-23(28(36-38)31(32,33)34)14-16-37(30(27)40)20-10-8-19(9-11-20)22-6-4-5-7-26(22)45(3,41)42/h4-13,18H,14-17H2,1-3H3,(H,35,39).

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

5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 642.66 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-(2-methoxyethyl)-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).