About tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate
tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate (PubChem CID 130300250) has the molecular formula C27H30ClFN6O5
and a molecular weight of 573.03 g/mol. Its IUPAC name is tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate |
|---|
| PubChem CID | 130300250 |
|---|
| Molecular Formula | C27H30ClFN6O5 |
|---|
| Molecular Weight | 573.03 g/mol |
|---|
| Exact Mass | 572.20 |
|---|
| IUPAC Name | tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1 |
|---|
| InChI | InChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)33-12-17(13-33)34(14-21(36)31-11-16-7-6-9-19(28)23(16)29)22(37)15-35-20-10-5-4-8-18(20)24(32-35)25(30)38/h4-10,17H,11-15H2,1-3H3,(H2,30,38)(H,31,36) |
|---|
| InChIKey | NYKGIVPSGHIIKF-UHFFFAOYSA-N |
|---|
| XLogP | 2.69 |
|---|
| TPSA | 139.86 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 573.03 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-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 tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate (CID 130300250) is tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate?
The InChIKey is NYKGIVPSGHIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)33-12-17(13-33)34(14-21(36)31-11-16-7-6-9-19(28)23(16)29)22(37)15-35-20-10-5-4-8-18(20)24(32-35)25(30)38/h4-10,17H,11-15H2,1-3H3,(H2,30,38)(H,31,36).
What are the key properties of tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate has a molecular weight of 573.03 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 130300250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).