4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H21ClFN5O5 — CID 67087425

About 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 67087425) has the molecular formula C22H21ClFN5O5 and a molecular weight of 489.89 g/mol. Its IUPAC name is 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 67087425
• Molecular Formula: C22H21ClFN5O5
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(OC2CCC(C(=O)O)CC2)ncc1NC(=O)c1nnc(Nc2ccc(F)c(Cl)c2)o1
• InChI: InChI=1S/C22H21ClFN5O5/c1-11-8-18(33-14-5-2-12(3-6-14)21(31)32)25-10-17(11)27-19(30)20-28-29-22(34-20)26-13-4-7-16(24)15(23)9-13/h4,7-10,12,14H,2-3,5-6H2,1H3,(H,26,29)(H,27,30)(H,31,32)
• InChIKey: UHBRDGGRYFOSPU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 67087425) is 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1cc(OC2CCC(C(=O)O)CC2)ncc1NC(=O)c1nnc(Nc2ccc(F)c(Cl)c2)o1.

What is the InChIKey of 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is UHBRDGGRYFOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O5/c1-11-8-18(33-14-5-2-12(3-6-14)21(31)32)25-10-17(11)27-19(30)20-28-29-22(34-20)26-13-4-7-16(24)15(23)9-13/h4,7-10,12,14H,2-3,5-6H2,1H3,(H,26,29)(H,27,30)(H,31,32).

What are the key properties of 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 489.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67087425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).