5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid

C33H24Cl2F10N4O9 — CID 146293446

About 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid

5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid (PubChem CID 146293446) has the molecular formula C33H24Cl2F10N4O9 and a molecular weight of 881.46 g/mol. Its IUPAC name is 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid
• PubChem CID: 146293446
• Molecular Formula: C33H24Cl2F10N4O9
• Molecular Weight: 881.46 g/mol
• Exact Mass: 880.08
• IUPAC Name: 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid
• SMILES: N#CC1(N(COC(=O)OCCOC(=O)CCCC(=O)O)C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1
• InChI: InChI=1S/C33H24Cl2F10N4O9/c34-21-5-4-17(10-20(21)27(53)48(29(15-46)6-7-29)16-57-28(54)56-9-8-55-25(52)3-1-2-24(50)51)18-13-47-49(14-18)26-22(35)11-19(12-23(26)58-33(43,44)45)30(36,31(37,38)39)32(40,41)42/h4-5,10-14H,1-3,6-9,16H2,(H,50,51)
• InChIKey: UYHUBOYUPOMPBX-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 170.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.46
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid (CID 146293446) is 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid is N#CC1(N(COC(=O)OCCOC(=O)CCCC(=O)O)C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1.

What is the InChIKey of 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid?

The InChIKey is UYHUBOYUPOMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F10N4O9/c34-21-5-4-17(10-20(21)27(53)48(29(15-46)6-7-29)16-57-28(54)56-9-8-55-25(52)3-1-2-24(50)51)18-13-47-49(14-18)26-22(35)11-19(12-23(26)58-33(43,44)45)30(36,31(37,38)39)32(40,41)42/h4-5,10-14H,1-3,6-9,16H2,(H,50,51).

What are the key properties of 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid?

5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 881.46 g/mol, XLogP of 8.44, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 146293446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).