4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile

C25H21F3N6S — CID 90455050

About 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile

4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 90455050) has the molecular formula C25H21F3N6S and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 90455050
• Molecular Formula: C25H21F3N6S
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.15
• IUPAC Name: 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cc2cc(CN3CCC(Nc4c(C#N)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
• InChI: InChI=1S/C25H21F3N6S/c26-25(27,28)10-20-9-21-23(17(11-29)13-31-24(21)35-20)33-18-3-5-34(6-4-18)14-15-1-2-22-16(7-15)8-19(12-30)32-22/h1-2,7-9,13,18,32H,3-6,10,14H2,(H,31,33)
• InChIKey: XPAMCNNYUQJOFI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 91.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 90455050) is 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1cc2cc(CN3CCC(Nc4c(C#N)cnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1.

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

The InChIKey is XPAMCNNYUQJOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6S/c26-25(27,28)10-20-9-21-23(17(11-29)13-31-24(21)35-20)33-18-3-5-34(6-4-18)14-15-1-2-22-16(7-15)8-19(12-30)32-22/h1-2,7-9,13,18,32H,3-6,10,14H2,(H,31,33).

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

4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 494.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-cyano-1H-indol-5-yl)methyl]piperidin-4-yl]amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90455050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).