6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid

C26H23N5O6 — CID 67800597

IUPAC6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid
SMILESCc1nnc(-c2ccc(Oc3cc(Nc4ccc(C(=O)O)cn4)cc(OC4CCN(C)C4=O)c3)cc2)o1
InChIInChI=1S/C26H23N5O6/c1-15-29-30-24(35-15)16-3-6-19(7-4-16)36-20-11-18(28-23-8-5-17(14-27-23)26(33)34)12-21(13-20)37-22-9-10-31(2)25(22)32/h3-8,11-14,22H,9-10H2,1-2H3,(H,27,28)(H,33,34)
InChIKeySGJNIWOPRTWTKE-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.28
Rot. Bonds8

About 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid

6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid (PubChem CID 67800597) has the molecular formula C26H23N5O6 and a molecular weight of 501.50 g/mol. Its IUPAC name is 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid
PubChem CID67800597
Molecular FormulaC26H23N5O6
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid
SMILESCc1nnc(-c2ccc(Oc3cc(Nc4ccc(C(=O)O)cn4)cc(OC4CCN(C)C4=O)c3)cc2)o1
InChIInChI=1S/C26H23N5O6/c1-15-29-30-24(35-15)16-3-6-19(7-4-16)36-20-11-18(28-23-8-5-17(14-27-23)26(33)34)12-21(13-20)37-22-9-10-31(2)25(22)32/h3-8,11-14,22H,9-10H2,1-2H3,(H,27,28)(H,33,34)
InChIKeySGJNIWOPRTWTKE-UHFFFAOYSA-N
XLogP4.28
TPSA139.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid (CID 67800597) is 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid is Cc1nnc(-c2ccc(Oc3cc(Nc4ccc(C(=O)O)cn4)cc(OC4CCN(C)C4=O)c3)cc2)o1.
What is the InChIKey of 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid?
The InChIKey is SGJNIWOPRTWTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6/c1-15-29-30-24(35-15)16-3-6-19(7-4-16)36-20-11-18(28-23-8-5-17(14-27-23)26(33)34)12-21(13-20)37-22-9-10-31(2)25(22)32/h3-8,11-14,22H,9-10H2,1-2H3,(H,27,28)(H,33,34).
What are the key properties of 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid?
6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid has a molecular weight of 501.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67800597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).