1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
C34H45F3N8O2S — CID 159217937
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCCS(=O)(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6c5CCN(CC(F)(F)F)C6)CC4)ccc32)CC1
InChIInChI=1S/C34H45F3N8O2S/c1-3-48(46,47)44-15-6-25(7-16-44)8-17-45-28(19-38)18-30-24(2)26(4-5-32(30)45)20-42-12-9-27(10-13-42)41-33-29-11-14-43(22-34(35,36)37)21-31(29)39-23-40-33/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41)
InChIKeyVUFICIYZBVPRPN-UHFFFAOYSA-N
MW686.85 g/mol
LogP5.06
Rot. Bonds10
About 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 159217937) has the molecular formula C34H45F3N8O2S and a molecular weight of 686.85 g/mol. Its IUPAC name is 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
Molecular Properties
| Compound Name | 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
|---|---|
| PubChem CID | 159217937 |
| Molecular Formula | C34H45F3N8O2S |
| Molecular Weight | 686.85 g/mol |
| Exact Mass | 686.33 |
| IUPAC Name | 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
| SMILES | CCS(=O)(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6c5CCN(CC(F)(F)F)C6)CC4)ccc32)CC1 |
| InChI | InChI=1S/C34H45F3N8O2S/c1-3-48(46,47)44-15-6-25(7-16-44)8-17-45-28(19-38)18-30-24(2)26(4-5-32(30)45)20-42-12-9-27(10-13-42)41-33-29-11-14-43(22-34(35,36)37)21-31(29)39-23-40-33/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41) |
| InChIKey | VUFICIYZBVPRPN-UHFFFAOYSA-N |
| XLogP | 5.06 |
| TPSA | 110.39 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 686.85 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 159217937) is 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCS(=O)(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6c5CCN(CC(F)(F)F)C6)CC4)ccc32)CC1.
What is the InChIKey of 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is VUFICIYZBVPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N8O2S/c1-3-48(46,47)44-15-6-25(7-16-44)8-17-45-28(19-38)18-30-24(2)26(4-5-32(30)45)20-42-12-9-27(10-13-42)41-33-29-11-14-43(22-34(35,36)37)21-31(29)39-23-40-33/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41).
What are the key properties of 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 686.85 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 159217937), 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 159217937 — 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.