3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid

C27H25N3O4 — CID 168866884

IUPAC3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(OCc2ccc(OC3CN(c4cccc(C(=O)O)c4-n4cccc4)C3)cc2)cn1
InChIInChI=1S/C27H25N3O4/c1-19-7-10-22(15-28-19)33-18-20-8-11-21(12-9-20)34-23-16-30(17-23)25-6-4-5-24(27(31)32)26(25)29-13-2-3-14-29/h2-15,23H,16-18H2,1H3,(H,31,32)
InChIKeyQCDIUHSJFBXORK-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.73
Rot. Bonds8

About 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid

3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 168866884) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
PubChem CID168866884
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(OCc2ccc(OC3CN(c4cccc(C(=O)O)c4-n4cccc4)C3)cc2)cn1
InChIInChI=1S/C27H25N3O4/c1-19-7-10-22(15-28-19)33-18-20-8-11-21(12-9-20)34-23-16-30(17-23)25-6-4-5-24(27(31)32)26(25)29-13-2-3-14-29/h2-15,23H,16-18H2,1H3,(H,31,32)
InChIKeyQCDIUHSJFBXORK-UHFFFAOYSA-N
XLogP4.73
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid (CID 168866884) is 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid is Cc1ccc(OCc2ccc(OC3CN(c4cccc(C(=O)O)c4-n4cccc4)C3)cc2)cn1.
What is the InChIKey of 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is QCDIUHSJFBXORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-19-7-10-22(15-28-19)33-18-20-8-11-21(12-9-20)34-23-16-30(17-23)25-6-4-5-24(27(31)32)26(25)29-13-2-3-14-29/h2-15,23H,16-18H2,1H3,(H,31,32).
What are the key properties of 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 455.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(6-methyl-3-pyridinyl)oxymethyl]phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 168866884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).