N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
C32H29F4N7O2 — CID 156840759
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44)
InChIKeyKVKXJMKKUQYZKE-UHFFFAOYSA-N
MW619.62 g/mol
LogP6.25
Rot. Bonds9
About N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840759) has the molecular formula C32H29F4N7O2 and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
Molecular Properties
| Compound Name | N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide |
|---|---|
| PubChem CID | 156840759 |
| Molecular Formula | C32H29F4N7O2 |
| Molecular Weight | 619.62 g/mol |
| Exact Mass | 619.23 |
| IUPAC Name | N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide |
| SMILES | Cc1cc(F)c(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12 |
| InChI | InChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44) |
| InChIKey | KVKXJMKKUQYZKE-UHFFFAOYSA-N |
| XLogP | 6.25 |
| TPSA | 99.58 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 619.62 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840759) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is KVKXJMKKUQYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44).
What are the key properties of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 619.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 156840759 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.