(E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid

C32H25ClF8N6O8 — CID 146293469

About (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid

(E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid (PubChem CID 146293469) has the molecular formula C32H25ClF8N6O8 and a molecular weight of 809.02 g/mol. Its IUPAC name is (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 146293469
• Molecular Formula: C32H25ClF8N6O8
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.13
• IUPAC Name: (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic 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)O[C@H]3CCC[C@@H]3OC(=O)/C=C/C(=O)O)C3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C32H25ClF8N6O8/c1-45-26(24(31(36,37)38)25(44-45)30(34,35)32(39,40)41)47-13-17(12-43-47)16-5-6-19(33)18(11-16)27(51)46(29(14-42)9-10-29)15-53-28(52)55-21-4-2-3-20(21)54-23(50)8-7-22(48)49/h5-8,11-13,20-21H,2-4,9-10,15H2,1H3,(H,48,49)/b8-7+/t20-,21-/m0/s1
• InChIKey: CIFJXCREJABVFN-BWOWQTFHSA-N
• XLogP: 6.31
• TPSA: 178.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid (CID 146293469) is (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic 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)O[C@H]3CCC[C@@H]3OC(=O)/C=C/C(=O)O)C3(C#N)CC3)c2)cn1.

What is the InChIKey of (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid?

The InChIKey is CIFJXCREJABVFN-BWOWQTFHSA-N. The full InChI is InChI=1S/C32H25ClF8N6O8/c1-45-26(24(31(36,37)38)25(44-45)30(34,35)32(39,40)41)47-13-17(12-43-47)16-5-6-19(33)18(11-16)27(51)46(29(14-42)9-10-29)15-53-28(52)55-21-4-2-3-20(21)54-23(50)8-7-22(48)49/h5-8,11-13,20-21H,2-4,9-10,15H2,1H3,(H,48,49)/b8-7+/t20-,21-/m0/s1.

What are the key properties of (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid?

(E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 809.02 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 146293469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).