1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one

C28H23F5N4O3 — CID 163459084

About 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one

1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one (PubChem CID 163459084) has the molecular formula C28H23F5N4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
• PubChem CID: 163459084
• Molecular Formula: C28H23F5N4O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
• SMILES: [C-]#[N+]c1ccc(-c2nn(CC(=O)N3C4CCC3C(CC(=O)C(F)(F)F)C4)cc2-c2ccc(OC)c(F)c2)cc1F
• InChI: InChI=1S/C28H23F5N4O3/c1-34-22-6-3-16(11-20(22)29)27-19(15-4-8-24(40-2)21(30)10-15)13-36(35-27)14-26(39)37-18-5-7-23(37)17(9-18)12-25(38)28(31,32)33/h3-4,6,8,10-11,13,17-18,23H,5,7,9,12,14H2,2H3
• InChIKey: QUUDKGUBTZPFHH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 68.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one?

The IUPAC name of 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one (CID 163459084) is 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one.

What is the SMILES notation for 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one?

The canonical SMILES for 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one is [C-]#[N+]c1ccc(-c2nn(CC(=O)N3C4CCC3C(CC(=O)C(F)(F)F)C4)cc2-c2ccc(OC)c(F)c2)cc1F.

What is the InChIKey of 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one?

The InChIKey is QUUDKGUBTZPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4O3/c1-34-22-6-3-16(11-20(22)29)27-19(15-4-8-24(40-2)21(30)10-15)13-36(35-27)14-26(39)37-18-5-7-23(37)17(9-18)12-25(38)28(31,32)33/h3-4,6,8,10-11,13,17-18,23H,5,7,9,12,14H2,2H3.

What are the key properties of 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one?

1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one has a molecular weight of 558.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[7-[2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetyl]-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one is sourced from PubChem (CID 163459084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).