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

C31H34F3N5OS — CID 118888715

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

5-[[4-[[5-(cyclopentylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 118888715) has the molecular formula C31H34F3N5OS and a molecular weight of 581.71 g/mol. Its IUPAC name is 5-[[4-[[5-(cyclopentylmethoxymethyl)-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-(cyclopentylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 118888715
• Molecular Formula: C31H34F3N5OS
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.24
• IUPAC Name: 5-[[4-[[5-(cyclopentylmethoxymethyl)-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(COCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C31H34F3N5OS/c32-31(33,34)14-26-13-27-29(23(16-36-30(27)41-26)19-40-18-20-3-1-2-4-20)38-24-7-9-39(10-8-24)17-21-5-6-28-22(11-21)12-25(15-35)37-28/h5-6,11-13,16,20,24,37H,1-4,7-10,14,17-19H2,(H,36,38)
• InChIKey: XDDOXWJMKPOTPZ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 76.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-(cyclopentylmethoxymethyl)-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-(cyclopentylmethoxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 118888715) is 5-[[4-[[5-(cyclopentylmethoxymethyl)-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-(cyclopentylmethoxymethyl)-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-(cyclopentylmethoxymethyl)-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(COCC5CCCC5)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

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

The InChIKey is XDDOXWJMKPOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5OS/c32-31(33,34)14-26-13-27-29(23(16-36-30(27)41-26)19-40-18-20-3-1-2-4-20)38-24-7-9-39(10-8-24)17-21-5-6-28-22(11-21)12-25(15-35)37-28/h5-6,11-13,16,20,24,37H,1-4,7-10,14,17-19H2,(H,36,38).

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

5-[[4-[[5-(cyclopentylmethoxymethyl)-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 581.71 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-(cyclopentylmethoxymethyl)-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 118888715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).