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2D Structure
Also known as: Unii-2456kw2166, Bersacapavir [inn], Bersacapavir [usan], Jnj-6379, Jnj-56136379, 1638266-40-6
Molecular Formula
C16H14F4N4O3S
Molecular Weight
418.4  g/mol
InChI Key
SBVBIDUKSBJYEF-VIFPVBQESA-N
FDA UNII
2456KW2166

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
2.1.2 InChI
InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1
2.1.3 InChI Key
SBVBIDUKSBJYEF-VIFPVBQESA-N
2.1.4 Canonical SMILES
CC(C(F)(F)F)NS(=O)(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C
2.1.5 Isomeric SMILES
C[C@@H](C(F)(F)F)NS(=O)(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C
2.2 Other Identifiers
2.2.1 UNII
2456KW2166
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Jnj-56136379

2. Jnj-6379

2.3.2 Depositor-Supplied Synonyms

1. Unii-2456kw2166

2. Bersacapavir [inn]

3. Bersacapavir [usan]

4. Jnj-6379

5. Jnj-56136379

6. 1638266-40-6

7. 2456kw2166

8. 1h-pyrrole-2-carboxamide, N-(3-cyano-4-fluorophenyl)-1-methyl-4-((((1s)-2,2,2-trifluoro-1-methylethyl)amino)sulfonyl)-

9. N-(3-cyano-4-fluorophenyl)-1-methyl-4-(((2s)-1,1,1-trifluoro-2-propanyl)sulfamoyl)-1hpyrrole-2-carboxamide

10. N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[(2s)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

11. Bersacapavir [who-dd]

12. Chembl4744254

13. Schembl17700943

14. Ex-a5896

15. Who 11272

16. Hy-109168

17. Cs-0116353

2.4 Create Date
2016-08-06
3 Chemical and Physical Properties
Molecular Weight 418.4 g/mol
Molecular Formula C16H14F4N4O3S
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass418.07227414 g/mol
Monoisotopic Mass418.07227414 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count28
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)