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

C29H28F3N7OS — CID 118888714

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

5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 118888714) has the molecular formula C29H28F3N7OS and a molecular weight of 579.65 g/mol. Its IUPAC name is 5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-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-(1H-pyrazol-5-ylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 118888714
• Molecular Formula: C29H28F3N7OS
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.20
• IUPAC Name: 5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4c(COCc5ccn[nH]5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C29H28F3N7OS/c30-29(31,32)12-24-11-25-27(20(14-34-28(25)41-24)16-40-17-22-3-6-35-38-22)37-21-4-7-39(8-5-21)15-18-1-2-26-19(9-18)10-23(13-33)36-26/h1-3,6,9-11,14,21,36H,4-5,7-8,12,15-17H2,(H,34,37)(H,35,38)
• InChIKey: FDLLWKBSERBAFC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-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-(1H-pyrazol-5-ylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 118888714) is 5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-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-(1H-pyrazol-5-ylmethoxymethyl)-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-(1H-pyrazol-5-ylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4c(COCc5ccn[nH]5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

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

The InChIKey is FDLLWKBSERBAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7OS/c30-29(31,32)12-24-11-25-27(20(14-34-28(25)41-24)16-40-17-22-3-6-35-38-22)37-21-4-7-39(8-5-21)15-18-1-2-26-19(9-18)10-23(13-33)36-26/h1-3,6,9-11,14,21,36H,4-5,7-8,12,15-17H2,(H,34,37)(H,35,38).

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

5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-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 579.65 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-(1H-pyrazol-5-ylmethoxymethyl)-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 118888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).