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

C21H18F3N5O5 — CID 25192657

IUPAC4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C21H18F3N5O5/c22-13-6-3-11(9-14(13)23)25-21-29-28-19(34-21)18(30)26-15-7-8-16(27-17(15)24)33-12-4-1-10(2-5-12)20(31)32/h3,6-10,12H,1-2,4-5H2,(H,25,29)(H,26,30)(H,31,32)
InChIKeyKUSSHJJSYMTSPN-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.90
Rot. Bonds7

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

4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 25192657) has the molecular formula C21H18F3N5O5 and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID25192657
Molecular FormulaC21H18F3N5O5
Molecular Weight477.40 g/mol
Exact Mass477.13
IUPAC Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C21H18F3N5O5/c22-13-6-3-11(9-14(13)23)25-21-29-28-19(34-21)18(30)26-15-7-8-16(27-17(15)24)33-12-4-1-10(2-5-12)20(31)32/h3,6-10,12H,1-2,4-5H2,(H,25,29)(H,26,30)(H,31,32)
InChIKeyKUSSHJJSYMTSPN-UHFFFAOYSA-N
XLogP3.90
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 25192657) is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1F)c1nnc(Nc2ccc(F)c(F)c2)o1.
What is the InChIKey of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is KUSSHJJSYMTSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5/c22-13-6-3-11(9-14(13)23)25-21-29-28-19(34-21)18(30)26-15-7-8-16(27-17(15)24)33-12-4-1-10(2-5-12)20(31)32/h3,6-10,12H,1-2,4-5H2,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 477.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 25192657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).