1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C28H27F3N8S — CID 90453292

About 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 90453292) has the molecular formula C28H27F3N8S and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-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: 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 90453292
• Molecular Formula: C28H27F3N8S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCn1cccn1
• InChI: InChI=1S/C28H27F3N8S/c29-28(30,31)15-23-14-24-26(33-18-34-27(24)40-23)36-21-4-8-37(9-5-21)17-19-2-3-25-20(12-19)13-22(16-32)39(25)11-10-38-7-1-6-35-38/h1-3,6-7,12-14,18,21H,4-5,8-11,15,17H2,(H,33,34,36)
• InChIKey: YGQVAQHDTITKNA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 87.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-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 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 90453292) is 1-(2-pyrazol-1-ylethyl)-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 1-(2-pyrazol-1-ylethyl)-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 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCn1cccn1.

What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-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 YGQVAQHDTITKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8S/c29-28(30,31)15-23-14-24-26(33-18-34-27(24)40-23)36-21-4-8-37(9-5-21)17-19-2-3-25-20(12-19)13-22(16-32)39(25)11-10-38-7-1-6-35-38/h1-3,6-7,12-14,18,21H,4-5,8-11,15,17H2,(H,33,34,36).

What are the key properties of 1-(2-pyrazol-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-(2-pyrazol-1-ylethyl)-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 564.64 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyrazol-1-ylethyl)-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 90453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).