About 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208667) has the molecular formula C32H32FN5O4
and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid |
|---|
| PubChem CID | 139208667 |
|---|
| Molecular Formula | C32H32FN5O4 |
|---|
| Molecular Weight | 569.64 g/mol |
|---|
| Exact Mass | 569.24 |
|---|
| IUPAC Name | 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid |
|---|
| SMILES | N#Cc1ccc(COc2nc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCCO4)CC3)ccc2F)cc1 |
|---|
| InChI | InChI=1S/C32H32FN5O4/c33-26-8-10-27(36-31(26)42-20-22-5-3-21(17-34)4-6-22)23-11-13-37(14-12-23)19-30-35-28-9-7-24(32(39)40)16-29(28)38(30)18-25-2-1-15-41-25/h3-10,16,23,25H,1-2,11-15,18-20H2,(H,39,40) |
|---|
| InChIKey | RPVGGZOBMUVKRF-UHFFFAOYSA-N |
|---|
| XLogP | 5.28 |
|---|
| TPSA | 113.50 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 569.64 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 139208667) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCCO4)CC3)ccc2F)cc1.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is RPVGGZOBMUVKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c33-26-8-10-27(36-31(26)42-20-22-5-3-21(17-34)4-6-22)23-11-13-37(14-12-23)19-30-35-28-9-7-24(32(39)40)16-29(28)38(30)18-25-2-1-15-41-25/h3-10,16,23,25H,1-2,11-15,18-20H2,(H,39,40).
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).