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

C35H39ClF5N9O3 — CID 155110268

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110268) has the molecular formula C35H39ClF5N9O3 and a molecular weight of 764.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155110268
• Molecular Formula: C35H39ClF5N9O3
• Molecular Weight: 764.20 g/mol
• Exact Mass: 763.28
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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(-c4ccn(C)n4)cc3)N=C2N)ccc1Cl
• InChI: InChI=1S/C35H39ClF5N9O3/c1-32(2,3)19-34(22-10-7-20(8-11-22)24-13-16-48(6)47-24)29(51)49(30(42)45-34)26(18-53-31(52)46-33(14-15-33)35(39,40)41)21-9-12-23(36)25(17-21)50(44-5)28(43-4)27(37)38/h7-13,16-17,26-27H,5,14-15,18-19H2,1-4,6H3,(H2,42,45)(H,46,52)/b43-28+/t26-,34-/m1/s1
• InChIKey: WQZFMYORICIGFP-OCIIBRHOSA-N
• XLogP: 6.81
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.20
LogP ≤ 5	6.81
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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[[C-(difluoromethyl)-N-methylcarbonimidoyl]-(methylideneamino)amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110268) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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(-c4ccn(C)n4)cc3)N=C2N)ccc1Cl.

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

The InChIKey is WQZFMYORICIGFP-OCIIBRHOSA-N. The full InChI is InChI=1S/C35H39ClF5N9O3/c1-32(2,3)19-34(22-10-7-20(8-11-22)24-13-16-48(6)47-24)29(51)49(30(42)45-34)26(18-53-31(52)46-33(14-15-33)35(39,40)41)21-9-12-23(36)25(17-21)50(44-5)28(43-4)27(37)38/h7-13,16-17,26-27H,5,14-15,18-19H2,1-4,6H3,(H2,42,45)(H,46,52)/b43-28+/t26-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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 764.20 g/mol, XLogP of 6.81, 11 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-(2,2-dimethylpropyl)-4-[4-(1-methylpyrazol-3-yl)phenyl]-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 155110268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).