[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate

C28H28ClF6N9O3 — CID 142558910

About [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate

[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 142558910) has the molecular formula C28H28ClF6N9O3 and a molecular weight of 688.03 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 142558910
• Molecular Formula: C28H28ClF6N9O3
• Molecular Weight: 688.03 g/mol
• Exact Mass: 687.19
• IUPAC Name: [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate
• SMILES: C=N/C=N\N(c1cc([C@@H](COC(=O)N2CC(F)(F)C2)N(C(=O)c2ccc(C3C=NN(C(F)F)C3)cc2)/C(N)=N/C)ccc1Cl)C(F)F
• InChI: InChI=1S/C28H28ClF6N9O3/c1-37-15-40-44(25(32)33)21-9-18(7-8-20(21)29)22(12-47-27(46)41-13-28(34,35)14-41)43(26(36)38-2)23(45)17-5-3-16(4-6-17)19-10-39-42(11-19)24(30)31/h3-10,15,19,22,24-25H,1,11-14H2,2H3,(H2,36,38)/b40-15-/t19?,22-/m1/s1
• InChIKey: FZTARKXZAGCBBT-YCTKIANYSA-N
• XLogP: 4.84
• TPSA: 131.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.03
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate (CID 142558910) is [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate is C=N/C=N\N(c1cc([C@@H](COC(=O)N2CC(F)(F)C2)N(C(=O)c2ccc(C3C=NN(C(F)F)C3)cc2)/C(N)=N/C)ccc1Cl)C(F)F.

What is the InChIKey of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The InChIKey is FZTARKXZAGCBBT-YCTKIANYSA-N. The full InChI is InChI=1S/C28H28ClF6N9O3/c1-37-15-40-44(25(32)33)21-9-18(7-8-20(21)29)22(12-47-27(46)41-13-28(34,35)14-41)43(26(36)38-2)23(45)17-5-3-16(4-6-17)19-10-39-42(11-19)24(30)31/h3-10,15,19,22,24-25H,1,11-14H2,2H3,(H2,36,38)/b40-15-/t19?,22-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

[(2S)-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]-2-[[4-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 688.03 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 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-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 142558910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).