[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate

C34H37ClF7N9O3 — CID 139304680

About [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139304680) has the molecular formula C34H37ClF7N9O3 and a molecular weight of 788.17 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139304680
• Molecular Formula: C34H37ClF7N9O3
• Molecular Weight: 788.17 g/mol
• Exact Mass: 787.26
• IUPAC Name: [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2C[C@H]2C(F)(F)F)N(C(=O)c2ccc(-c3cnn(C(F)F)c3)cc2)/C(N)=N/CCC(C)(C)C)ccc1Cl)C(F)F
• InChI: InChI=1S/C34H37ClF7N9O3/c1-33(2,3)11-12-45-31(43)50(28(52)20-7-5-19(6-8-20)22-15-46-49(16-22)29(36)37)27(17-54-32(53)48-25-14-23(25)34(40,41)42)21-9-10-24(35)26(13-21)51(30(38)39)47-18-44-4/h5-10,13,15-16,18,23,25,27,29-30H,4,11-12,14,17H2,1-3H3,(H2,43,45)(H,48,53)/b47-18-/t23-,25-,27-/m1/s1
• InChIKey: VXJSFNQTQJACID-UNMWNARMSA-N
• XLogP: 7.88
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.17
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate (CID 139304680) is [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate is C=N/C=N\N(c1cc([C@@H](COC(=O)N[C@@H]2C[C@H]2C(F)(F)F)N(C(=O)c2ccc(-c3cnn(C(F)F)c3)cc2)/C(N)=N/CCC(C)(C)C)ccc1Cl)C(F)F.

What is the InChIKey of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is VXJSFNQTQJACID-UNMWNARMSA-N. The full InChI is InChI=1S/C34H37ClF7N9O3/c1-33(2,3)11-12-45-31(43)50(28(52)20-7-5-19(6-8-20)22-15-46-49(16-22)29(36)37)27(17-54-32(53)48-25-14-23(25)34(40,41)42)21-9-10-24(35)26(13-21)51(30(38)39)47-18-44-4/h5-10,13,15-16,18,23,25,27,29-30H,4,11-12,14,17H2,1-3H3,(H2,43,45)(H,48,53)/b47-18-/t23-,25-,27-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 788.17 g/mol, XLogP of 7.88, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139304680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).