About ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 69106521) has the molecular formula C26H25ClFN5O5
and a molecular weight of 541.97 g/mol. Its IUPAC name is ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate |
|---|
| PubChem CID | 69106521 |
|---|
| Molecular Formula | C26H25ClFN5O5 |
|---|
| Molecular Weight | 541.97 g/mol |
|---|
| Exact Mass | 541.15 |
|---|
| IUPAC Name | ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate |
|---|
| SMILES | CCOC(=O)C1CN(CC(=O)Nc2ccc(Cl)cn2)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F |
|---|
| InChI | InChI=1S/C26H25ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-12,18-19H,2,13-15H2,1H3,(H,30,36)(H,29,31,34) |
|---|
| InChIKey | VPFCIRAYZVXCAO-UHFFFAOYSA-N |
|---|
| XLogP | 2.71 |
|---|
| TPSA | 122.63 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 541.97 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate 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 ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (CID 69106521) is ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CN(CC(=O)Nc2ccc(Cl)cn2)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is VPFCIRAYZVXCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-12,18-19H,2,13-15H2,1H3,(H,30,36)(H,29,31,34).
What are the key properties of ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 541.97 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 69106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).