tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

C52H55BrF6N12O2S2 — CID 158100949

About tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 158100949) has the molecular formula C52H55BrF6N12O2S2 and a molecular weight of 1138.12 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 158100949
• Molecular Formula: C52H55BrF6N12O2S2
• Molecular Weight: 1138.12 g/mol
• Exact Mass: 1136.31
• IUPAC Name: tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: C.CC(C)(C)OC(=O)n1c(C#N)cc2cc(CBr)ccc21.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C23H21F3N6S.C15H15BrN2O2.C13H15F3N4S.CH4/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20;1-15(2,3)20-14(19)18-12(9-17)7-11-6-10(8-16)4-5-13(11)18;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31);4-7H,8H2,1-3H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1H4
• InChIKey: FPGBARWWTRSRAO-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.12
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 158100949) is tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is C.CC(C)(C)OC(=O)n1c(C#N)cc2cc(CBr)ccc21.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

What is the InChIKey of tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is FPGBARWWTRSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6S.C15H15BrN2O2.C13H15F3N4S.CH4/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20;1-15(2,3)20-14(19)18-12(9-17)7-11-6-10(8-16)4-5-13(11)18;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31);4-7H,8H2,1-3H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1H4.

What are the key properties of tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 1138.12 g/mol, XLogP of 13.01, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 158100949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).