[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate

C₃₃H₃₅ClF₅N₉O₃ — CID 155110306

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate (PubChem CID 155110306) has the molecular formula C₃₃H₃₅ClF₅N₉O₃ and a molecular weight of 736.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate
• PubChem CID: 155110306
• Molecular Formula: C₃₃H₃₅ClF₅N₉O₃
• Molecular Weight: 736.15 g/mol
• Exact Mass: 735.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate
• SMILES: C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2C[C@@H]2F)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl)C(F)F
• InChI: InChI=1S/C33H35ClF5N9O3/c1-32(2,3)16-33(21-8-5-18(6-9-21)20-13-42-46(14-20)28(36)37)27(49)47(30(40)45-33)26(15-51-31(50)44-24-12-23(24)35)19-7-10-22(34)25(11-19)48(29(38)39)43-17-41-4/h5-11,13-14,17,23-24,26,28-29H,4,12,15-16H2,1-3H3,(H2,40,45)(H,44,50)/b43-17-/t23-,24+,26+,33+/m0/s1
• InChIKey: VWRXCBIDTKHWMJ-WCFZMJCJSA-N
• XLogP: 6.64
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.15
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate (CID 155110306) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate is C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2C[C@@H]2F)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl)C(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate?

The InChIKey is VWRXCBIDTKHWMJ-WCFZMJCJSA-N. The full InChI is InChI=1S/C33H35ClF5N9O3/c1-32(2,3)16-33(21-8-5-18(6-9-21)20-13-42-46(14-20)28(36)37)27(49)47(30(40)45-33)26(15-51-31(50)44-24-12-23(24)35)19-7-10-22(34)25(11-19)48(29(38)39)43-17-41-4/h5-11,13-14,17,23-24,26,28-29H,4,12,15-16H2,1-3H3,(H2,40,45)(H,44,50)/b43-17-/t23-,24+,26+,33+/m0/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate has a molecular weight of 736.15 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[(1R,2S)-2-fluorocyclopropyl]carbamate is sourced from PubChem (CID 155110306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155110306 — identifiers, structure, computed properties (public domain)

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