[(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)-2,2-difluorocyclopropyl]carbamate

C33H34ClF6N9O3 — CID 167093795

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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]carbamate (PubChem CID 167093795) has the molecular formula C33H34ClF6N9O3 and a molecular weight of 754.14 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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]carbamate
• PubChem CID: 167093795
• Molecular Formula: C33H34ClF6N9O3
• Molecular Weight: 754.14 g/mol
• Exact Mass: 753.24
• 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)-2,2-difluorocyclopropyl]carbamate
• SMILES: C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2CC2(F)F)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl)C(F)F
• InChI: InChI=1S/C33H34ClF6N9O3/c1-31(2,3)16-32(21-8-5-18(6-9-21)20-13-43-47(14-20)27(35)36)26(50)48(29(41)46-32)24(15-52-30(51)45-25-12-33(25,39)40)19-7-10-22(34)23(11-19)49(28(37)38)44-17-42-4/h5-11,13-14,17,24-25,27-28H,4,12,15-16H2,1-3H3,(H2,41,46)(H,45,51)/b44-17-/t24-,25-,32-/m1/s1
• InChIKey: OGCLIHLTINXNGJ-HFTUVGHFSA-N
• XLogP: 6.93
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.14
LogP ≤ 5	6.93
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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]carbamate (CID 167093795) 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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]carbamate is C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2CC2(F)F)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)-2,2-difluorocyclopropyl]carbamate?

The InChIKey is OGCLIHLTINXNGJ-HFTUVGHFSA-N. The full InChI is InChI=1S/C33H34ClF6N9O3/c1-31(2,3)16-32(21-8-5-18(6-9-21)20-13-43-47(14-20)27(35)36)26(50)48(29(41)46-32)24(15-52-30(51)45-25-12-33(25,39)40)19-7-10-22(34)23(11-19)49(28(37)38)44-17-42-4/h5-11,13-14,17,24-25,27-28H,4,12,15-16H2,1-3H3,(H2,41,46)(H,45,51)/b44-17-/t24-,25-,32-/m1/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)-2,2-difluorocyclopropyl]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)-2,2-difluorocyclopropyl]carbamate has a molecular weight of 754.14 g/mol, XLogP of 6.93, 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)-2,2-difluorocyclopropyl]carbamate is sourced from PubChem (CID 167093795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).