5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid

C27H21ClF8N6O5 — CID 155592227

About 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid

5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid (PubChem CID 155592227) has the molecular formula C27H21ClF8N6O5 and a molecular weight of 696.94 g/mol. Its IUPAC name is 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
• PubChem CID: 155592227
• Molecular Formula: C27H21ClF8N6O5
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.11
• IUPAC Name: 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)CCCC(=O)O)C3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C27H21ClF8N6O5/c1-40-22(20(26(31,32)33)21(39-40)25(29,30)27(34,35)36)42-11-15(10-38-42)14-5-6-17(28)16(9-14)23(46)41(24(12-37)7-8-24)13-47-19(45)4-2-3-18(43)44/h5-6,9-11H,2-4,7-8,13H2,1H3,(H,43,44)
• InChIKey: PZMFYFIKDZOBPO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid (CID 155592227) is 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)CCCC(=O)O)C3(C#N)CC3)c2)cn1.

What is the InChIKey of 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid?

The InChIKey is PZMFYFIKDZOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF8N6O5/c1-40-22(20(26(31,32)33)21(39-40)25(29,30)27(34,35)36)42-11-15(10-38-42)14-5-6-17(28)16(9-14)23(46)41(24(12-37)7-8-24)13-47-19(45)4-2-3-18(43)44/h5-6,9-11H,2-4,7-8,13H2,1H3,(H,43,44).

What are the key properties of 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid?

5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid has a molecular weight of 696.94 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 155592227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).