4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide

C25H22F6N4O4 — CID 167209482

About 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide

4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 167209482) has the molecular formula C25H22F6N4O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide
• PubChem CID: 167209482
• Molecular Formula: C25H22F6N4O4
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.15
• IUPAC Name: 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide
• SMILES: COc1cc(C2c3cn[nH]c3NC(=O)C2C(=O)N(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H22F6N4O4/c1-35(2)23(37)20-19(15-10-32-34-21(15)33-22(20)36)12-5-7-17(18(8-12)38-3)39-11-13-4-6-14(24(26,27)28)9-16(13)25(29,30)31/h4-10,19-20H,11H2,1-3H3,(H2,32,33,34,36)
• InChIKey: DPXNTCCYRIPMAW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide (CID 167209482) is 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide is COc1cc(C2c3cn[nH]c3NC(=O)C2C(=O)N(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide?

The InChIKey is DPXNTCCYRIPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O4/c1-35(2)23(37)20-19(15-10-32-34-21(15)33-22(20)36)12-5-7-17(18(8-12)38-3)39-11-13-4-6-14(24(26,27)28)9-16(13)25(29,30)31/h4-10,19-20H,11H2,1-3H3,(H2,32,33,34,36).

What are the key properties of 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide?

4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 556.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N,N-dimethyl-6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 167209482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).