4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

C29H29F3N6O5 — CID 58630180

About 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (PubChem CID 58630180) has the molecular formula C29H29F3N6O5 and a molecular weight of 598.58 g/mol. Its IUPAC name is 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
• PubChem CID: 58630180
• Molecular Formula: C29H29F3N6O5
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCN(C=O)CC2)c1
• InChI: InChI=1S/C29H29F3N6O5/c1-34(2)26(40)18-4-6-19(7-5-18)37-11-10-21-24(28(37)42)38(33-25(21)29(30,31)32)23-9-8-20(43-3)16-22(23)27(41)36-14-12-35(17-39)13-15-36/h4-9,16-17H,10-15H2,1-3H3
• InChIKey: KLMODMWLYZPHPZ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 108.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (CID 58630180) is 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCN(C=O)CC2)c1.

What is the InChIKey of 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?

The InChIKey is KLMODMWLYZPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O5/c1-34(2)26(40)18-4-6-19(7-5-18)37-11-10-21-24(28(37)42)38(33-25(21)29(30,31)32)23-9-8-20(43-3)16-22(23)27(41)36-14-12-35(17-39)13-15-36/h4-9,16-17H,10-15H2,1-3H3.

What are the key properties of 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?

4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 598.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-formylpiperazine-1-carbonyl)-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58630180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).