About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 71622705) has the molecular formula C22H17FN8O2
and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide |
|---|
| PubChem CID | 71622705 |
|---|
| Molecular Formula | C22H17FN8O2 |
|---|
| Molecular Weight | 444.43 g/mol |
|---|
| Exact Mass | 444.15 |
|---|
| IUPAC Name | N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide |
|---|
| SMILES | N#CC1(C(=O)Nc2cnc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)nc2N)CC1 |
|---|
| InChI | InChI=1S/C22H17FN8O2/c23-14-4-2-1-3-13(14)11-31-17(20-26-7-8-33-20)9-15(30-31)19-27-10-16(18(25)29-19)28-21(32)22(12-24)5-6-22/h1-4,7-10H,5-6,11H2,(H,28,32)(H2,25,27,29) |
|---|
| InChIKey | BZWBNGZRKLQMPT-UHFFFAOYSA-N |
|---|
| XLogP | 3.01 |
|---|
| TPSA | 148.54 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 444.43 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide 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-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide (CID 71622705) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)Nc2cnc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)nc2N)CC1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is BZWBNGZRKLQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O2/c23-14-4-2-1-3-13(14)11-31-17(20-26-7-8-33-20)9-15(30-31)19-27-10-16(18(25)29-19)28-21(32)22(12-24)5-6-22/h1-4,7-10H,5-6,11H2,(H,28,32)(H2,25,27,29).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 71622705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).