N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

C38H38F3N7OS — CID 130444014

About N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (PubChem CID 130444014) has the molecular formula C38H38F3N7OS and a molecular weight of 697.83 g/mol. Its IUPAC name is N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
• PubChem CID: 130444014
• Molecular Formula: C38H38F3N7OS
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.28
• IUPAC Name: N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)Cc3ccccc3)(C1)C2
• InChI: InChI=1S/C38H38F3N7OS/c1-24-26(18-47-11-9-27(10-12-47)45-34-31-15-29(16-38(39,40)41)50-35(31)44-23-43-34)7-8-32-30(24)14-28(17-42)48(32)22-36-19-37(20-36,21-36)46-33(49)13-25-5-3-2-4-6-25/h2-8,14-15,23,27H,9-13,16,18-22H2,1H3,(H,46,49)(H,43,44,45)
• InChIKey: IWXVURNUVPNBCQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?

The IUPAC name of N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (CID 130444014) is N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.

What is the SMILES notation for N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?

The canonical SMILES for N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)Cc3ccccc3)(C1)C2.

What is the InChIKey of N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?

The InChIKey is IWXVURNUVPNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7OS/c1-24-26(18-47-11-9-27(10-12-47)45-34-31-15-29(16-38(39,40)41)50-35(31)44-23-43-34)7-8-32-30(24)14-28(17-42)48(32)22-36-19-37(20-36,21-36)46-33(49)13-25-5-3-2-4-6-25/h2-8,14-15,23,27H,9-13,16,18-22H2,1H3,(H,46,49)(H,43,44,45).

What are the key properties of N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?

N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide has a molecular weight of 697.83 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide is sourced from PubChem (CID 130444014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).