1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C35H34F3N7O2S — CID 170250693

About 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 170250693) has the molecular formula C35H34F3N7O2S and a molecular weight of 673.77 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 170250693
• Molecular Formula: C35H34F3N7O2S
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.24
• IUPAC Name: 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CC(=O)Cc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1
• InChI: InChI=1S/C35H34F3N7O2S/c1-3-26(46)12-22-4-6-30(40-17-22)32(47)19-45-25(16-39)13-28-21(2)23(5-7-31(28)45)18-44-10-8-24(9-11-44)43-33-29-14-27(15-35(36,37)38)48-34(29)42-20-41-33/h3-7,13-14,17,20,24,32,47H,1,8-12,15,18-19H2,2H3,(H,41,42,43)
• InChIKey: GQKCCZYTHDGPCQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 170250693) is 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=O)Cc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)nc1.

What is the InChIKey of 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is GQKCCZYTHDGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2S/c1-3-26(46)12-22-4-6-30(40-17-22)32(47)19-45-25(16-39)13-28-21(2)23(5-7-31(28)45)18-44-10-8-24(9-11-44)43-33-29-14-27(15-35(36,37)38)48-34(29)42-20-41-33/h3-7,13-14,17,20,24,32,47H,1,8-12,15,18-19H2,2H3,(H,41,42,43).

What are the key properties of 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 673.77 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-[5-(2-oxobut-3-enyl)-2-pyridinyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 170250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).