[(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate

C24H21ClF3N9O3 — CID 142558867

About [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate

[(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate (PubChem CID 142558867) has the molecular formula C24H21ClF3N9O3 and a molecular weight of 575.94 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate
• PubChem CID: 142558867
• Molecular Formula: C24H21ClF3N9O3
• Molecular Weight: 575.94 g/mol
• Exact Mass: 575.14
• IUPAC Name: [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate
• SMILES: C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(N)=O)c1ccc(Cl)c(-n2ncnc2F)c1
• InChI: InChI=1S/C24H21ClF3N9O3/c1-31-23(29)36(20(38)14-4-2-13(3-5-14)16-9-33-35(10-16)21(26)27)19(11-40-24(30)39)15-6-7-17(25)18(8-15)37-22(28)32-12-34-37/h2-10,12,19,21H,11H2,1H3,(H2,29,31)(H2,30,39)/t19-/m1/s1
• InChIKey: SXDZXPNTDJVZST-LJQANCHMSA-N
• XLogP: 3.54
• TPSA: 159.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.94
LogP ≤ 5	3.54
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate (CID 142558867) is [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(N)=O)c1ccc(Cl)c(-n2ncnc2F)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate?

The InChIKey is SXDZXPNTDJVZST-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21ClF3N9O3/c1-31-23(29)36(20(38)14-4-2-13(3-5-14)16-9-33-35(10-16)21(26)27)19(11-40-24(30)39)15-6-7-17(25)18(8-15)37-22(28)32-12-34-37/h2-10,12,19,21H,11H2,1H3,(H2,29,31)(H2,30,39)/t19-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate?

[(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate has a molecular weight of 575.94 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(5-fluoro-1,2,4-triazol-1-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] carbamate is sourced from PubChem (CID 142558867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).