3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C34H30F4N4O5S — CID 167110869

About 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 167110869) has the molecular formula C34H30F4N4O5S and a molecular weight of 682.70 g/mol. Its IUPAC name is 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 167110869
• Molecular Formula: C34H30F4N4O5S
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.19
• IUPAC Name: 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(F)c(C(O)c2cnn(Cc3ccccc3)c2)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1cccc(S(=O)C(F)(F)F)c1
• InChI: InChI=1S/C34H30F4N4O5S/c1-47-28-15-27(35)25(31(43)22-16-39-42(18-22)17-19-6-3-2-4-7-19)14-26(28)32(44)41-30-21-11-10-20(12-21)29(30)33(45)40-23-8-5-9-24(13-23)48(46)34(36,37)38/h2-11,13-16,18,20-21,29-31,43H,12,17H2,1H3,(H,40,45)(H,41,44)
• InChIKey: KOHJQAVBEKQEKO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 167110869) is 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(F)c(C(O)c2cnn(Cc3ccccc3)c2)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1cccc(S(=O)C(F)(F)F)c1.

What is the InChIKey of 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is KOHJQAVBEKQEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N4O5S/c1-47-28-15-27(35)25(31(43)22-16-39-42(18-22)17-19-6-3-2-4-7-19)14-26(28)32(44)41-30-21-11-10-20(12-21)29(30)33(45)40-23-8-5-9-24(13-23)48(46)34(36,37)38/h2-11,13-16,18,20-21,29-31,43H,12,17H2,1H3,(H,40,45)(H,41,44).

What are the key properties of 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 682.70 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(1-benzylpyrazol-4-yl)-hydroxymethyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfinyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 167110869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).