methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C23H25ClFN5O5 — CID 163995486

About methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163995486) has the molecular formula C23H25ClFN5O5 and a molecular weight of 505.93 g/mol. Its IUPAC name is methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 163995486
• Molecular Formula: C23H25ClFN5O5
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: [H]/N=C(\O/C(N)=N/c1ccc(Cl)c(F)c1)C(=O)Nc1cnc(OC2CCC(C(=O)OC)CC2)cc1C
• InChI: InChI=1S/C23H25ClFN5O5/c1-12-9-19(34-15-6-3-13(4-7-15)22(32)33-2)28-11-18(12)30-21(31)20(26)35-23(27)29-14-5-8-16(24)17(25)10-14/h5,8-11,13,15,26H,3-4,6-7H2,1-2H3,(H2,27,29)(H,30,31)/b26-20-
• InChIKey: PURXODOHYZNKBM-QOMWVZHYSA-N
• XLogP: 3.87
• TPSA: 148.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163995486) is methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate is [H]/N=C(\O/C(N)=N/c1ccc(Cl)c(F)c1)C(=O)Nc1cnc(OC2CCC(C(=O)OC)CC2)cc1C.

What is the InChIKey of methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is PURXODOHYZNKBM-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H25ClFN5O5/c1-12-9-19(34-15-6-3-13(4-7-15)22(32)33-2)28-11-18(12)30-21(31)20(26)35-23(27)29-14-5-8-16(24)17(25)10-14/h5,8-11,13,15,26H,3-4,6-7H2,1-2H3,(H2,27,29)(H,30,31)/b26-20-.

What are the key properties of methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 505.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163995486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).