2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide

C26H19F3IN5O3 — CID 58630234

About 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide

2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide (PubChem CID 58630234) has the molecular formula C26H19F3IN5O3 and a molecular weight of 633.37 g/mol. Its IUPAC name is 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide
• PubChem CID: 58630234
• Molecular Formula: C26H19F3IN5O3
• Molecular Weight: 633.37 g/mol
• Exact Mass: 633.05
• IUPAC Name: 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)c(C(=O)Nc2cccnc2)c1
• InChI: InChI=1S/C26H19F3IN5O3/c1-38-18-8-9-21(20(13-18)24(36)32-16-3-2-11-31-14-16)35-22-19(23(33-35)26(27,28)29)10-12-34(25(22)37)17-6-4-15(30)5-7-17/h2-9,11,13-14H,10,12H2,1H3,(H,32,36)
• InChIKey: RWIISQLSJOEPAE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.37
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide (CID 58630234) is 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide.

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

The canonical SMILES for 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)c(C(=O)Nc2cccnc2)c1.

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

The InChIKey is RWIISQLSJOEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3IN5O3/c1-38-18-8-9-21(20(13-18)24(36)32-16-3-2-11-31-14-16)35-22-19(23(33-35)26(27,28)29)10-12-34(25(22)37)17-6-4-15(30)5-7-17/h2-9,11,13-14H,10,12H2,1H3,(H,32,36).

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

2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide has a molecular weight of 633.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 58630234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).