tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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

C60H76F3N11O8S3 — CID 158577862

About tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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

tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 158577862) has the molecular formula C60H76F3N11O8S3 and a molecular weight of 1232.53 g/mol. Its IUPAC name is tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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: tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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: 158577862
• Molecular Formula: C60H76F3N11O8S3
• Molecular Weight: 1232.53 g/mol
• Exact Mass: 1231.50
• IUPAC Name: tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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=CS(=O)(=O)N1CC2CCC(C1)N2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.CC(C)(C)OC(=O)N1CC2CCC(C2)C1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C
• InChI: InChI=1S/C34H39F3N8O2S2.C14H16N2O4S.C12H21NO2/c1-3-49(46,47)43-19-25-5-6-26(20-43)44(25)12-13-45-27(17-38)14-29-22(2)23(4-7-31(29)45)18-42-10-8-24(9-11-42)41-32-30-15-28(16-34(35,36)37)48-33(30)40-21-39-32;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-12(2,3)15-11(14)13-7-9-4-5-10(6-9)8-13/h3-4,7,14-15,21,24-26H,1,5-6,8-13,16,18-20H2,2H3,(H,39,40,41);4-5,8H,6-7H2,1-3H3;9-10H,4-8H2,1-3H3
• InChIKey: HSWORFZBVNNNSV-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 221.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.53
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 158577862) is tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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=CS(=O)(=O)N1CC2CCC(C1)N2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.CC(C)(C)OC(=O)N1CC2CCC(C2)C1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C.

What is the InChIKey of tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 HSWORFZBVNNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O2S2.C14H16N2O4S.C12H21NO2/c1-3-49(46,47)43-19-25-5-6-26(20-43)44(25)12-13-45-27(17-38)14-29-22(2)23(4-7-31(29)45)18-42-10-8-24(9-11-42)41-32-30-15-28(16-34(35,36)37)48-33(30)40-21-39-32;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-12(2,3)15-11(14)13-7-9-4-5-10(6-9)8-13/h3-4,7,14-15,21,24-26H,1,5-6,8-13,16,18-20H2,2H3,(H,39,40,41);4-5,8H,6-7H2,1-3H3;9-10H,4-8H2,1-3H3.

What are the key properties of tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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?

tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 1232.53 g/mol, XLogP of 10.09, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-azabicyclo[3.2.1]octane-3-carboxylate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)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 158577862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).