4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid

C21H13F2N5O5 — CID 58230968

IUPAC4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1
InChIInChI=1S/C21H13F2N5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h1-10H,(H,25,29)(H,26,28)(H,30,31)
InChIKeyUYIHXSMNIGWVLX-UHFFFAOYSA-N
MW453.36 g/mol
LogP4.23
Rot. Bonds7

About 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid

4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58230968) has the molecular formula C21H13F2N5O5 and a molecular weight of 453.36 g/mol. Its IUPAC name is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid
PubChem CID58230968
Molecular FormulaC21H13F2N5O5
Molecular Weight453.36 g/mol
Exact Mass453.09
IUPAC Name4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1
InChIInChI=1S/C21H13F2N5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h1-10H,(H,25,29)(H,26,28)(H,30,31)
InChIKeyUYIHXSMNIGWVLX-UHFFFAOYSA-N
XLogP4.23
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid with MolForge

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Related Compounds

4-(6-Fluoro-5-(5-(2,4,5-trifluorophenylamino)-1,3,4-oxadiazole-2-carboxamido)pyridin-2-yloxy)cyclo-hexanecarboxylic acid
CID 25192785
2-[4-[[5-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 25192656
4-[[5-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 25174158
4-[[5-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 25192657
4-[[4-Fluoro-5-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230907
4-[[5-[[5-(3-Chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 25192655
5-[4-(2-aminopyridin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 53476407
Ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
CID 58230888
4-[5-[[5-[2,4-Difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]pyridin-2-yl]oxycyclohexane-1-carboxylic acid
CID 58230889
Methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-fluoro-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58230893
Methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58230896
4-[[5-[2-[5-[2,4-Difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-oxoethyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58230899

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid (CID 58230968) is 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1.
What is the InChIKey of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is UYIHXSMNIGWVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h1-10H,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 453.36 g/mol, XLogP of 4.23, 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]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).