5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

C26H26F3N5OS — CID 90453301

About 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 90453301) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 90453301
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: COCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccc3[nH]c(C#N)cc3c2)CC1
• InChI: InChI=1S/C26H26F3N5OS/c1-35-15-18-13-31-25-22(10-21(36-25)11-26(27,28)29)24(18)33-19-4-6-34(7-5-19)14-16-2-3-23-17(8-16)9-20(12-30)32-23/h2-3,8-10,13,19,32H,4-7,11,14-15H2,1H3,(H,31,33)
• InChIKey: BNONENLLMOACAR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 76.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 90453301) is 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is COCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccc3[nH]c(C#N)cc3c2)CC1.

What is the InChIKey of 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is BNONENLLMOACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-35-15-18-13-31-25-22(10-21(36-25)11-26(27,28)29)24(18)33-19-4-6-34(7-5-19)14-16-2-3-23-17(8-16)9-20(12-30)32-23/h2-3,8-10,13,19,32H,4-7,11,14-15H2,1H3,(H,31,33).

What are the key properties of 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?

5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 513.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-(methoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 90453301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).