4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

C26H23N5O3 — CID 177057682

IUPAC4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(CNC2CN(C#N)C2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C26H23N5O3/c1-34-24-7-2-16(12-29-19-13-31(14-19)15-27)10-22(24)23-11-21-20(8-9-28-25(21)30-23)17-3-5-18(6-4-17)26(32)33/h2-11,19,29H,12-14H2,1H3,(H,28,30)(H,32,33)
InChIKeyODULPFJDTJODJC-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.86
Rot. Bonds7

About 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 177057682) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID177057682
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(CNC2CN(C#N)C2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C26H23N5O3/c1-34-24-7-2-16(12-29-19-13-31(14-19)15-27)10-22(24)23-11-21-20(8-9-28-25(21)30-23)17-3-5-18(6-4-17)26(32)33/h2-11,19,29H,12-14H2,1H3,(H,28,30)(H,32,33)
InChIKeyODULPFJDTJODJC-UHFFFAOYSA-N
XLogP3.86
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (CID 177057682) is 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is COc1ccc(CNC2CN(C#N)C2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is ODULPFJDTJODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-34-24-7-2-16(12-29-19-13-31(14-19)15-27)10-22(24)23-11-21-20(8-9-28-25(21)30-23)17-3-5-18(6-4-17)26(32)33/h2-11,19,29H,12-14H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 177057682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).