methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C23H23F2N5O6 — CID 67087422

About methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 67087422) has the molecular formula C23H23F2N5O6 and a molecular weight of 503.46 g/mol. Its IUPAC name is methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 67087422
• Molecular Formula: C23H23F2N5O6
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)c(OC)n2)CC1
• InChI: InChI=1S/C23H23F2N5O6/c1-33-20-17(9-10-18(28-20)35-14-6-3-12(4-7-14)22(32)34-2)27-19(31)21-29-30-23(36-21)26-13-5-8-15(24)16(25)11-13/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: BZXNZLFVNXETIQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 137.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 67087422) is methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)c(OC)n2)CC1.

What is the InChIKey of methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is BZXNZLFVNXETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O6/c1-33-20-17(9-10-18(28-20)35-14-6-3-12(4-7-14)22(32)34-2)27-19(31)21-29-30-23(36-21)26-13-5-8-15(24)16(25)11-13/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,26,30)(H,27,31).

What are the key properties of methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 503.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 67087422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).