About tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate
tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate (PubChem CID 59740851) has the molecular formula C26H29ClFN5O3
and a molecular weight of 514.00 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate |
|---|
| PubChem CID | 59740851 |
|---|
| Molecular Formula | C26H29ClFN5O3 |
|---|
| Molecular Weight | 514.00 g/mol |
|---|
| Exact Mass | 513.19 |
|---|
| IUPAC Name | tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate |
|---|
| SMILES | CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1 |
|---|
| InChI | InChI=1S/C26H29ClFN5O3/c1-26(2,3)36-25(35)32-16-21-18(7-5-12-29-21)15-31-24(34)20-9-10-22(27)33-23(20)30-13-11-17-6-4-8-19(28)14-17/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35) |
|---|
| InChIKey | ASJCJYIZHJYYQZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.88 |
|---|
| TPSA | 105.24 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 514.00 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate 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 N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate (CID 59740851) is tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncccc1CNC(=O)c1ccc(Cl)nc1NCCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is ASJCJYIZHJYYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-26(2,3)36-25(35)32-16-21-18(7-5-12-29-21)15-31-24(34)20-9-10-22(27)33-23(20)30-13-11-17-6-4-8-19(28)14-17/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 514.00 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59740851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).