[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate

C25H22ClF4N9O3 — CID 142559475

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate (PubChem CID 142559475) has the molecular formula C25H22ClF4N9O3 and a molecular weight of 607.96 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate
• PubChem CID: 142559475
• Molecular Formula: C25H22ClF4N9O3
• Molecular Weight: 607.96 g/mol
• Exact Mass: 607.15
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate
• SMILES: C=N/C=N\N(c1cc([C@@H](COC(N)=O)N2C(=O)[C@@H](c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl)C(F)F
• InChI: InChI=1S/C25H22ClF4N9O3/c1-33-12-35-39(23(29)30)18-8-15(6-7-17(18)26)19(11-42-25(32)41)38-21(40)20(36-24(38)31)14-4-2-13(3-5-14)16-9-34-37(10-16)22(27)28/h2-10,12,19-20,22-23H,1,11H2,(H2,31,36)(H2,32,41)/b35-12-/t19-,20-/m1/s1
• InChIKey: OHSFJXXHVZOAIR-MJUATOJZSA-N
• XLogP: 4.31
• TPSA: 156.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	4.31
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]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate (CID 142559475) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate is C=N/C=N\N(c1cc([C@@H](COC(N)=O)N2C(=O)[C@@H](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]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate?

The InChIKey is OHSFJXXHVZOAIR-MJUATOJZSA-N. The full InChI is InChI=1S/C25H22ClF4N9O3/c1-33-12-35-39(23(29)30)18-8-15(6-7-17(18)26)19(11-42-25(32)41)38-21(40)20(36-24(38)31)14-4-2-13(3-5-14)16-9-34-37(10-16)22(27)28/h2-10,12,19-20,22-23H,1,11H2,(H2,31,36)(H2,32,41)/b35-12-/t19-,20-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate has a molecular weight of 607.96 g/mol, XLogP of 4.31, 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-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate is sourced from PubChem (CID 142559475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).