About 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile
2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile (PubChem CID 58014453) has the molecular formula C25H23FN8O
and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile |
|---|
| PubChem CID | 58014453 |
|---|
| Molecular Formula | C25H23FN8O |
|---|
| Molecular Weight | 470.51 g/mol |
|---|
| Exact Mass | 470.20 |
|---|
| IUPAC Name | 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile |
|---|
| SMILES | [C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@H](F)C5)cc4)n3)cn2)C1 |
|---|
| InChI | InChI=1S/C25H23FN8O/c1-28-21-12-25(13-21,8-9-27)34-15-18(14-30-34)22-6-10-29-24(32-22)31-20-4-2-17(3-5-20)23(35)33-11-7-19(26)16-33/h2-6,10,14-15,19,21H,7-8,11-13,16H2,(H,29,31,32)/t19-,21?,25?/m0/s1 |
|---|
| InChIKey | QPXWGXPVMZCVFZ-LGQZFRORSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 104.09 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 470.51 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile 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 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile (CID 58014453) is 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile is [C-]#[N+]C1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@H](F)C5)cc4)n3)cn2)C1.
What is the InChIKey of 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile?
The InChIKey is QPXWGXPVMZCVFZ-LGQZFRORSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-28-21-12-25(13-21,8-9-27)34-15-18(14-30-34)22-6-10-29-24(32-22)31-20-4-2-17(3-5-20)23(35)33-11-7-19(26)16-33/h2-6,10,14-15,19,21H,7-8,11-13,16H2,(H,29,31,32)/t19-,21?,25?/m0/s1.
What are the key properties of 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile?
2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile has a molecular weight of 470.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile is sourced from PubChem (CID 58014453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).