tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

C36H42F3N7O2S — CID 167040171

About tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 167040171) has the molecular formula C36H42F3N7O2S and a molecular weight of 693.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 167040171
• Molecular Formula: C36H42F3N7O2S
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.31
• IUPAC Name: tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)[C@H]2C
• InChI: InChI=1S/C36H42F3N7O2S/c1-21-23(16-45-10-8-24(9-11-45)43-30-28-13-26(14-36(37,38)39)49-31(28)42-20-41-30)6-7-29-27(21)12-25(15-40)46(29)19-34-17-35(18-34,22(34)2)44-32(47)48-33(3,4)5/h6-7,12-13,20,22,24H,8-11,14,16-19H2,1-5H3,(H,44,47)(H,41,42,43)/t22-,34?,35?/m0/s1
• InChIKey: BPXLGDUGLDEWGM-GXKPXZMISA-N
• XLogP: 7.70
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (CID 167040171) is tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)OC(C)(C)C)(C1)[C@H]2C.

What is the InChIKey of tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is BPXLGDUGLDEWGM-GXKPXZMISA-N. The full InChI is InChI=1S/C36H42F3N7O2S/c1-21-23(16-45-10-8-24(9-11-45)43-30-28-13-26(14-36(37,38)39)49-31(28)42-20-41-30)6-7-29-27(21)12-25(15-40)46(29)19-34-17-35(18-34,22(34)2)44-32(47)48-33(3,4)5/h6-7,12-13,20,22,24H,8-11,14,16-19H2,1-5H3,(H,44,47)(H,41,42,43)/t22-,34?,35?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?

tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 693.84 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 167040171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).