About 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one
6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one (PubChem CID 159669626) has the molecular formula C30H21F5N6O2
and a molecular weight of 592.53 g/mol. Its IUPAC name is 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one.
Molecular Properties
| Compound Name | 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one |
|---|
| PubChem CID | 159669626 |
|---|
| Molecular Formula | C30H21F5N6O2 |
|---|
| Molecular Weight | 592.53 g/mol |
|---|
| Exact Mass | 592.16 |
|---|
| IUPAC Name | 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one |
|---|
| SMILES | [C-]#[N+]c1c(F)ccc2c1N(C1CCN(C(=O)c3cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC1)C(=O)C2 |
|---|
| InChI | InChI=1S/C30H21F5N6O2/c1-36-27-22(31)7-4-17-13-26(42)40(28(17)27)19-8-11-39(12-9-19)29(43)24-15-25(18-3-2-10-37-16-18)41(38-24)20-5-6-21(23(32)14-20)30(33,34)35/h2-7,10,14-16,19H,8-9,11-13H2 |
|---|
| InChIKey | MTVIWFWIBGQLSM-UHFFFAOYSA-N |
|---|
| XLogP | 5.98 |
|---|
| TPSA | 75.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 592.53 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one 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 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?
The IUPAC name of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one (CID 159669626) is 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one.
What is the SMILES notation for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?
The canonical SMILES for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one is [C-]#[N+]c1c(F)ccc2c1N(C1CCN(C(=O)c3cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC1)C(=O)C2.
What is the InChIKey of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?
The InChIKey is MTVIWFWIBGQLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F5N6O2/c1-36-27-22(31)7-4-17-13-26(42)40(28(17)27)19-8-11-39(12-9-19)29(43)24-15-25(18-3-2-10-37-16-18)41(38-24)20-5-6-21(23(32)14-20)30(33,34)35/h2-7,10,14-16,19H,8-9,11-13H2.
What are the key properties of 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one?
6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one has a molecular weight of 592.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]piperidin-4-yl]-7-isocyano-3H-indol-2-one is sourced from PubChem (CID 159669626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).