About N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide (PubChem CID 141491061) has the molecular formula C32H37FN4O2
and a molecular weight of 528.67 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide.
Molecular Properties
| Compound Name | N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide |
|---|
| PubChem CID | 141491061 |
|---|
| Molecular Formula | C32H37FN4O2 |
|---|
| Molecular Weight | 528.67 g/mol |
|---|
| Exact Mass | 528.29 |
|---|
| IUPAC Name | N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide |
|---|
| SMILES | CCC(=O)NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1 |
|---|
| InChI | InChI=1S/C32H37FN4O2/c1-2-29(38)36-26-14-8-21(9-15-26)16-30(39)37-27-17-28(22-6-4-3-5-7-22)31(35-20-27)23-10-12-24(13-11-23)32(34)18-25(33)19-32/h3-7,10-13,17,20-21,25-26H,2,8-9,14-16,18-19,34H2,1H3,(H,36,38)(H,37,39) |
|---|
| InChIKey | JBKGYBXYHLTDLL-UHFFFAOYSA-N |
|---|
| XLogP | 6.12 |
|---|
| TPSA | 97.11 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 528.67 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide 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 N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide (CID 141491061) is N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CC(F)C4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
The InChIKey is JBKGYBXYHLTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O2/c1-2-29(38)36-26-14-8-21(9-15-26)16-30(39)37-27-17-28(22-6-4-3-5-7-22)31(35-20-27)23-10-12-24(13-11-23)32(34)18-25(33)19-32/h3-7,10-13,17,20-21,25-26H,2,8-9,14-16,18-19,34H2,1H3,(H,36,38)(H,37,39).
What are the key properties of N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide?
N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide has a molecular weight of 528.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide is sourced from PubChem (CID 141491061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).