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

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).