ZZFPSXZKUDVQAH-PYFXKYEASA-N

C₆₅H₆₈Cl₂F₄N₁₈O₆ — CID 139305427

About ZZFPSXZKUDVQAH-PYFXKYEASA-N

ZZFPSXZKUDVQAH-PYFXKYEASA-N (PubChem CID 139305427) has the molecular formula C₆₅H₆₈Cl₂F₄N₁₈O₆ and a molecular weight of 1344.28 g/mol. Its IUPAC name is [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: ZZFPSXZKUDVQAH-PYFXKYEASA-N
• PubChem CID: 139305427
• Molecular Formula: C₆₅H₆₈Cl₂F₄N₁₈O₆
• Molecular Weight: 1344.28 g/mol
• Exact Mass: 1342.49
• IUPAC Name: [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate
• SMILES: Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)NC5CC5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
• InChI: InChI=1S/C65H68Cl2F4N18O6/c1-62(2,3)32-64(41-13-7-35(8-14-41)39-26-75-86(28-39)56(68)69)54(90)88(58(72)81-64)49(30-94-60(92)78-43-17-18-43)37-11-21-47(66)45(23-37)52-80-51(83-84-52)25-63(4,5)33-65(42-15-9-36(10-16-42)40-27-76-87(29-40)57(70)71)55(91)89(59(73)82-65)50(31-95-61(93)79-44-19-20-44)38-12-22-48(67)46(24-38)53-74-34-77-85(53)6/h7-16,21-24,26-29,34,43-44,49-50,56-57H,17-20,25,30-33H2,1-6H3,(H2,72,81)(H2,73,82)(H,78,92)(H,79,93)(H,80,83,84)/t49-,50-,64-,65-/m1/s1
• InChIKey: ZZFPSXZKUDVQAH-PYFXKYEASA-N
• XLogP: 11.15
• TPSA: 301.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.28
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of ZZFPSXZKUDVQAH-PYFXKYEASA-N?

The IUPAC name of ZZFPSXZKUDVQAH-PYFXKYEASA-N (CID 139305427) is [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for ZZFPSXZKUDVQAH-PYFXKYEASA-N?

The canonical SMILES for ZZFPSXZKUDVQAH-PYFXKYEASA-N is Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)NC5CC5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.

What is the InChIKey of ZZFPSXZKUDVQAH-PYFXKYEASA-N?

The InChIKey is ZZFPSXZKUDVQAH-PYFXKYEASA-N. The full InChI is InChI=1S/C65H68Cl2F4N18O6/c1-62(2,3)32-64(41-13-7-35(8-14-41)39-26-75-86(28-39)56(68)69)54(90)88(58(72)81-64)49(30-94-60(92)78-43-17-18-43)37-11-21-47(66)45(23-37)52-80-51(83-84-52)25-63(4,5)33-65(42-15-9-36(10-16-42)40-27-76-87(29-40)57(70)71)55(91)89(59(73)82-65)50(31-95-61(93)79-44-19-20-44)38-12-22-48(67)46(24-38)53-74-34-77-85(53)6/h7-16,21-24,26-29,34,43-44,49-50,56-57H,17-20,25,30-33H2,1-6H3,(H2,72,81)(H2,73,82)(H,78,92)(H,79,93)(H,80,83,84)/t49-,50-,64-,65-/m1/s1.

What are the key properties of ZZFPSXZKUDVQAH-PYFXKYEASA-N?

ZZFPSXZKUDVQAH-PYFXKYEASA-N has a molecular weight of 1344.28 g/mol, XLogP of 11.15, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ZZFPSXZKUDVQAH-PYFXKYEASA-N is sourced from PubChem (CID 139305427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139305427 — identifiers, structure, computed properties (public domain)

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