4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H17F4N5O5 — CID 25192785

IUPAC4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C21H17F4N5O5/c22-11-7-13(24)15(8-12(11)23)27-21-30-29-19(35-21)18(31)26-14-5-6-16(28-17(14)25)34-10-3-1-9(2-4-10)20(32)33/h5-10H,1-4H2,(H,26,31)(H,27,30)(H,32,33)
InChIKeyZGGVEUTUVCQEIJ-UHFFFAOYSA-N
MW495.39 g/mol
LogP4.04
Rot. Bonds7

About 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 25192785) has the molecular formula C21H17F4N5O5 and a molecular weight of 495.39 g/mol. Its IUPAC name is 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID25192785
Molecular FormulaC21H17F4N5O5
Molecular Weight495.39 g/mol
Exact Mass495.12
IUPAC Name4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C21H17F4N5O5/c22-11-7-13(24)15(8-12(11)23)27-21-30-29-19(35-21)18(31)26-14-5-6-16(28-17(14)25)34-10-3-1-9(2-4-10)20(32)33/h5-10H,1-4H2,(H,26,31)(H,27,30)(H,32,33)
InChIKeyZGGVEUTUVCQEIJ-UHFFFAOYSA-N
XLogP4.04
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 25192785) is 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1.
What is the InChIKey of 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZGGVEUTUVCQEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O5/c22-11-7-13(24)15(8-12(11)23)27-21-30-29-19(35-21)18(31)26-14-5-6-16(28-17(14)25)34-10-3-1-9(2-4-10)20(32)33/h5-10H,1-4H2,(H,26,31)(H,27,30)(H,32,33).
What are the key properties of 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 495.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25192785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).