4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid

C19H17F2N3O5 — CID 15980707

IUPAC4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
SMILESCCOc1nc(N(Cc2cnco2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N3O5/c1-2-27-17-15(29-19(20)21)7-8-16(23-17)24(10-14-9-22-11-28-14)13-5-3-12(4-6-13)18(25)26/h3-9,11,19H,2,10H2,1H3,(H,25,26)
InChIKeyHGSXTMKEBSCTAC-UHFFFAOYSA-N
MW405.36 g/mol
LogP4.11
Rot. Bonds9

About 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid

4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid (PubChem CID 15980707) has the molecular formula C19H17F2N3O5 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
PubChem CID15980707
Molecular FormulaC19H17F2N3O5
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC Name4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
SMILESCCOc1nc(N(Cc2cnco2)c2ccc(C(=O)O)cc2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N3O5/c1-2-27-17-15(29-19(20)21)7-8-16(23-17)24(10-14-9-22-11-28-14)13-5-3-12(4-6-13)18(25)26/h3-9,11,19H,2,10H2,1H3,(H,25,26)
InChIKeyHGSXTMKEBSCTAC-UHFFFAOYSA-N
XLogP4.11
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid (CID 15980707) is 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid is CCOc1nc(N(Cc2cnco2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.
What is the InChIKey of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid?
The InChIKey is HGSXTMKEBSCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5/c1-2-27-17-15(29-19(20)21)7-8-16(23-17)24(10-14-9-22-11-28-14)13-5-3-12(4-6-13)18(25)26/h3-9,11,19H,2,10H2,1H3,(H,25,26).
What are the key properties of 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid?
4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid has a molecular weight of 405.36 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-oxazol-5-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 15980707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).