2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
C33H30F4N8O3S — CID 156840750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C33H30F4N8O3S/c1-21-14-29(34)27(15-22(21)6-8-26-19-38-31-30(4-3-9-45(26)31)41-25-17-39-40-18-25)32(46)42-24-7-5-23(28(16-24)33(35,36)37)20-43-10-12-44(13-11-43)49(2,47)48/h3-5,7,9,14-19,41H,10-13,20H2,1-2H3,(H,39,40)(H,42,46)
InChIKeyFNUGYQTXFZQNLP-UHFFFAOYSA-N
MW694.72 g/mol
LogP5.00
Rot. Bonds7
About 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840750) has the molecular formula C33H30F4N8O3S and a molecular weight of 694.72 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide |
|---|---|
| PubChem CID | 156840750 |
| Molecular Formula | C33H30F4N8O3S |
| Molecular Weight | 694.72 g/mol |
| Exact Mass | 694.21 |
| IUPAC Name | 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide |
| SMILES | Cc1cc(F)c(C(=O)Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12 |
| InChI | InChI=1S/C33H30F4N8O3S/c1-21-14-29(34)27(15-22(21)6-8-26-19-38-31-30(4-3-9-45(26)31)41-25-17-39-40-18-25)32(46)42-24-7-5-23(28(16-24)33(35,36)37)20-43-10-12-44(13-11-43)49(2,47)48/h3-5,7,9,14-19,41H,10-13,20H2,1-2H3,(H,39,40)(H,42,46) |
| InChIKey | FNUGYQTXFZQNLP-UHFFFAOYSA-N |
| XLogP | 5.00 |
| TPSA | 127.73 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 694.72 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840750) is 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is FNUGYQTXFZQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N8O3S/c1-21-14-29(34)27(15-22(21)6-8-26-19-38-31-30(4-3-9-45(26)31)41-25-17-39-40-18-25)32(46)42-24-7-5-23(28(16-24)33(35,36)37)20-43-10-12-44(13-11-43)49(2,47)48/h3-5,7,9,14-19,41H,10-13,20H2,1-2H3,(H,39,40)(H,42,46).
What are the key properties of 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 694.72 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156840750 — identifiers, structure, computed properties (public domain)
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