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

C27H23N5O7 — CID 67800604

IUPAC6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4ccc(C(=O)O)cn4)c3)cc2)o1
InChIInChI=1S/C27H23N5O7/c1-15-30-31-25(37-15)16-3-6-19(7-4-16)38-20-11-18(12-21(13-20)39-22-9-10-32(2)26(22)34)24(33)29-23-8-5-17(14-28-23)27(35)36/h3-8,11-14,22H,9-10H2,1-2H3,(H,35,36)(H,28,29,33)
InChIKeyGIBTXXSRILAAHS-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.79
Rot. Bonds8

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

6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 67800604) has the molecular formula C27H23N5O7 and a molecular weight of 529.51 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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID67800604
Molecular FormulaC27H23N5O7
Molecular Weight529.51 g/mol
Exact Mass529.16
IUPAC Name6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4ccc(C(=O)O)cn4)c3)cc2)o1
InChIInChI=1S/C27H23N5O7/c1-15-30-31-25(37-15)16-3-6-19(7-4-16)38-20-11-18(12-21(13-20)39-22-9-10-32(2)26(22)34)24(33)29-23-8-5-17(14-28-23)27(35)36/h3-8,11-14,22H,9-10H2,1-2H3,(H,35,36)(H,28,29,33)
InChIKeyGIBTXXSRILAAHS-UHFFFAOYSA-N
XLogP3.79
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.79
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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylic acid (CID 67800604) is 6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]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)oxybenzoyl]amino]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)oxybenzoyl]amino]pyridine-3-carboxylic acid is Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4ccc(C(=O)O)cn4)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)oxybenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is GIBTXXSRILAAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O7/c1-15-30-31-25(37-15)16-3-6-19(7-4-16)38-20-11-18(12-21(13-20)39-22-9-10-32(2)26(22)34)24(33)29-23-8-5-17(14-28-23)27(35)36/h3-8,11-14,22H,9-10H2,1-2H3,(H,35,36)(H,28,29,33).
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)oxybenzoyl]amino]pyridine-3-carboxylic acid?
6-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 529.51 g/mol, XLogP of 3.79, 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)oxybenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67800604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).