2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

C29H19F7N4O3 — CID 90784864

About 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (PubChem CID 90784864) has the molecular formula C29H19F7N4O3 and a molecular weight of 604.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
• PubChem CID: 90784864
• Molecular Formula: C29H19F7N4O3
• Molecular Weight: 604.48 g/mol
• Exact Mass: 604.13
• IUPAC Name: 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
• SMILES: O=Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)c(F)c1
• InChI: InChI=1S/C29H19F7N4O3/c30-21-13-16(19-7-3-1-6-18(19)15-41)9-10-23(21)39-12-11-20-24(26(39)42)40(38-25(20)28(31,32)33)22-8-4-2-5-17(22)14-37-27(43)29(34,35)36/h1-10,13,15H,11-12,14H2,(H,37,43)
• InChIKey: ZITFMFFVVIKLLT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.48
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide (CID 90784864) is 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is O=Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4CNC(=O)C(F)(F)F)c3C2=O)c(F)c1.

What is the InChIKey of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

The InChIKey is ZITFMFFVVIKLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F7N4O3/c30-21-13-16(19-7-3-1-6-18(19)15-41)9-10-23(21)39-12-11-20-24(26(39)42)40(38-25(20)28(31,32)33)22-8-4-2-5-17(22)14-37-27(43)29(34,35)36/h1-10,13,15H,11-12,14H2,(H,37,43).

What are the key properties of 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide?

2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide has a molecular weight of 604.48 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[2-[6-[2-fluoro-4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 90784864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).