1-amino-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]cyclopropane-1-carboxamide

C35H39F3N8OS — CID 155069685

About 1-amino-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]cyclopropane-1-carboxamide

1-amino-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]cyclopropane-1-carboxamide (PubChem CID 155069685) has the molecular formula C35H39F3N8OS and a molecular weight of 676.81 g/mol. Its IUPAC name is 1-amino-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]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-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]cyclopropane-1-carboxamide
• PubChem CID: 155069685
• Molecular Formula: C35H39F3N8OS
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.29
• IUPAC Name: 1-amino-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]cyclopropane-1-carboxamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C3(N)CC3)(C1)[C@H]2C
• InChI: InChI=1S/C35H39F3N8OS/c1-20-22(15-45-9-5-23(6-10-45)43-29-27-12-25(13-35(36,37)38)48-30(27)42-19-41-29)3-4-28-26(20)11-24(14-39)46(28)18-32-16-34(17-32,21(32)2)44-31(47)33(40)7-8-33/h3-4,11-12,19,21,23H,5-10,13,15-18,40H2,1-2H3,(H,44,47)(H,41,42,43)/t21-,32?,34?/m0/s1
• InChIKey: RHUWQGWIBGKJIN-BAKUTYKJSA-N
• XLogP: 5.78
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-amino-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]cyclopropane-1-carboxamide?

The IUPAC name of 1-amino-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]cyclopropane-1-carboxamide (CID 155069685) is 1-amino-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]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-amino-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]cyclopropane-1-carboxamide?

The canonical SMILES for 1-amino-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]cyclopropane-1-carboxamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C3(N)CC3)(C1)[C@H]2C.

What is the InChIKey of 1-amino-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]cyclopropane-1-carboxamide?

The InChIKey is RHUWQGWIBGKJIN-BAKUTYKJSA-N. The full InChI is InChI=1S/C35H39F3N8OS/c1-20-22(15-45-9-5-23(6-10-45)43-29-27-12-25(13-35(36,37)38)48-30(27)42-19-41-29)3-4-28-26(20)11-24(14-39)46(28)18-32-16-34(17-32,21(32)2)44-31(47)33(40)7-8-33/h3-4,11-12,19,21,23H,5-10,13,15-18,40H2,1-2H3,(H,44,47)(H,41,42,43)/t21-,32?,34?/m0/s1.

What are the key properties of 1-amino-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]cyclopropane-1-carboxamide?

1-amino-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]cyclopropane-1-carboxamide has a molecular weight of 676.81 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-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]cyclopropane-1-carboxamide is sourced from PubChem (CID 155069685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).