[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C35H36ClF8N9O3 — CID 139304620

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139304620) has the molecular formula C35H36ClF8N9O3 and a molecular weight of 818.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139304620
• Molecular Formula: C35H36ClF8N9O3
• Molecular Weight: 818.17 g/mol
• Exact Mass: 817.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C=NN(/C(=N/C)C(F)F)c1cc([C@@H](COC(=O)NC2(C(F)(F)F)CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3F)N=C2N)ccc1Cl
• InChI: InChI=1S/C35H36ClF8N9O3/c1-32(2,3)17-34(21-8-6-18(12-23(21)37)20-14-48-51(15-20)29(40)41)28(54)52(30(45)49-34)25(16-56-31(55)50-33(10-11-33)35(42,43)44)19-7-9-22(36)24(13-19)53(47-5)27(46-4)26(38)39/h6-9,12-15,25-26,29H,5,10-11,16-17H2,1-4H3,(H2,45,49)(H,50,55)/b46-27+/t25-,34-/m1/s1
• InChIKey: WDXKEAYRYLUYRZ-PRZVUQNBSA-N
• XLogP: 7.80
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.17
LogP ≤ 5	7.80
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': '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]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139304620) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C=NN(/C(=N/C)C(F)F)c1cc([C@@H](COC(=O)NC2(C(F)(F)F)CC2)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3F)N=C2N)ccc1Cl.

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

The InChIKey is WDXKEAYRYLUYRZ-PRZVUQNBSA-N. The full InChI is InChI=1S/C35H36ClF8N9O3/c1-32(2,3)17-34(21-8-6-18(12-23(21)37)20-14-48-51(15-20)29(40)41)28(54)52(30(45)49-34)25(16-56-31(55)50-33(10-11-33)35(42,43)44)19-7-9-22(36)24(13-19)53(47-5)27(46-4)26(38)39/h6-9,12-15,25-26,29H,5,10-11,16-17H2,1-4H3,(H2,45,49)(H,50,55)/b46-27+/t25-,34-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 818.17 g/mol, XLogP of 7.80, 12 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]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).