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

IUPACmethyl 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
InChIInChI=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-
InChIKeyPURXODOHYZNKBM-QOMWVZHYSA-N
MW505.93 g/mol
LogP3.87
Rot. Bonds5

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 Namemethyl 4-[[5-[[2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]oxy-2-iminoacetyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID163995486
Molecular FormulaC23H25ClFN5O5
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Namemethyl 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
InChIInChI=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-
InChIKeyPURXODOHYZNKBM-QOMWVZHYSA-N
XLogP3.87
TPSA148.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

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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).