5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid

C28H22F4N4O7S — CID 167398408

About 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid

5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid (PubChem CID 167398408) has the molecular formula C28H22F4N4O7S and a molecular weight of 634.56 g/mol. Its IUPAC name is 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
• PubChem CID: 167398408
• Molecular Formula: C28H22F4N4O7S
• Molecular Weight: 634.56 g/mol
• Exact Mass: 634.11
• IUPAC Name: 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
• SMILES: COc1cc(F)c(-c2cnc(C(=O)O)nc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C28H22F4N4O7S/c1-43-21-10-20(29)18(15-11-33-24(27(39)40)34-12-15)9-19(21)25(37)36-23-14-6-5-13(7-14)22(23)26(38)35-16-3-2-4-17(8-16)44(41,42)28(30,31)32/h2-6,8-14,22-23H,7H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t13-,14+,22+,23-/m0/s1
• InChIKey: CFSAEWQWOKFGJC-MGKKZLQRSA-N
• XLogP: 3.84
• TPSA: 164.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid (CID 167398408) is 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid is COc1cc(F)c(-c2cnc(C(=O)O)nc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid?

The InChIKey is CFSAEWQWOKFGJC-MGKKZLQRSA-N. The full InChI is InChI=1S/C28H22F4N4O7S/c1-43-21-10-20(29)18(15-11-33-24(27(39)40)34-12-15)9-19(21)25(37)36-23-14-6-5-13(7-14)22(23)26(38)35-16-3-2-4-17(8-16)44(41,42)28(30,31)32/h2-6,8-14,22-23H,7H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t13-,14+,22+,23-/m0/s1.

What are the key properties of 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid?

5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid has a molecular weight of 634.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167398408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).