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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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)
C131H164F12N30O8S2 — CID 159217935
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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C34H45F3N8O2S.C33H43F3N8O2S.2C32H38F3N7O2/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;1-23-25(3-4-31-29(23)17-27(18-37)44(31)16-7-24-5-14-43(15-6-24)47(2,45)46)19-41-11-8-26(9-12-41)40-32-28-10-13-42(21-33(34,35)36)20-30(28)38-22-39-32;2*1-21-22(2-5-30-28(21)14-24(15-36)42(30)13-8-26-4-3-25(43)18-44-26)16-40-10-6-23(7-11-40)39-31-27-9-12-41(19-32(33,34)35)17-29(27)37-20-38-31/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41);3-4,17,22,24,26H,5-16,19-21H2,1-2H3,(H,38,39,40);2*2,5,14,20,23,26H,3-4,6-13,16-19H2,1H3,(H,37,38,39)
InChIKeyKRHWIERPIUHOLQ-UHFFFAOYSA-N
MW2579.06 g/mol
LogP19.22
Rot. Bonds35
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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 159217935) has the molecular formula C131H164F12N30O8S2 and a molecular weight of 2579.06 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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 | 159217935 |
| Molecular Formula | C131H164F12N30O8S2 |
| Molecular Weight | 2579.06 g/mol |
| Exact Mass | 2577.26 |
| 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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCN(S(C)(=O)=O)CC1 |
| InChI | InChI=1S/C34H45F3N8O2S.C33H43F3N8O2S.2C32H38F3N7O2/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;1-23-25(3-4-31-29(23)17-27(18-37)44(31)16-7-24-5-14-43(15-6-24)47(2,45)46)19-41-11-8-26(9-12-41)40-32-28-10-13-42(21-33(34,35)36)20-30(28)38-22-39-32;2*1-21-22(2-5-30-28(21)14-24(15-36)42(30)13-8-26-4-3-25(43)18-44-26)16-40-10-6-23(7-11-40)39-31-27-9-12-41(19-32(33,34)35)17-29(27)37-20-38-31/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41);3-4,17,22,24,26H,5-16,19-21H2,1-2H3,(H,38,39,40);2*2,5,14,20,23,26H,3-4,6-13,16-19H2,1H3,(H,37,38,39) |
| InChIKey | KRHWIERPIUHOLQ-UHFFFAOYSA-N |
| XLogP | 19.22 |
| TPSA | 419.40 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 183 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2579.06 |
| LogP ≤ 5 | 19.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |
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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 159217935) 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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCC(=O)CO1.Cc1c(CN2CCC(Nc3ncnc4c3CCN(CC(F)(F)F)C4)CC2)ccc2c1cc(C#N)n2CCC1CCN(S(C)(=O)=O)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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 KRHWIERPIUHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N8O2S.C33H43F3N8O2S.2C32H38F3N7O2/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;1-23-25(3-4-31-29(23)17-27(18-37)44(31)16-7-24-5-14-43(15-6-24)47(2,45)46)19-41-11-8-26(9-12-41)40-32-28-10-13-42(21-33(34,35)36)20-30(28)38-22-39-32;2*1-21-22(2-5-30-28(21)14-24(15-36)42(30)13-8-26-4-3-25(43)18-44-26)16-40-10-6-23(7-11-40)39-31-27-9-12-41(19-32(33,34)35)17-29(27)37-20-38-31/h4-5,18,23,25,27H,3,6-17,20-22H2,1-2H3,(H,39,40,41);3-4,17,22,24,26H,5-16,19-21H2,1-2H3,(H,38,39,40);2*2,5,14,20,23,26H,3-4,6-13,16-19H2,1H3,(H,37,38,39).
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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 2579.06 g/mol, XLogP of 19.22, 35 rotatable bonds, 4 hydrogen bond donors, and 36 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;4-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-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;bis(4-methyl-1-[2-(5-oxooxan-2-yl)ethyl]-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 159217935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159217935 — identifiers, structure, computed properties (public domain)
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