5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

C26H29F3N4OS — CID 118591876

About 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (PubChem CID 118591876) has the molecular formula C26H29F3N4OS and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 118591876
• Molecular Formula: C26H29F3N4OS
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.20
• IUPAC Name: 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
• SMILES: COCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccc3[nH]c(C)cc3c2)CC1
• InChI: InChI=1S/C26H29F3N4OS/c1-16-9-18-10-17(3-4-23(18)31-16)14-33-7-5-20(6-8-33)32-24-19(15-34-2)13-30-25-22(24)11-21(35-25)12-26(27,28)29/h3-4,9-11,13,20,31H,5-8,12,14-15H2,1-2H3,(H,30,32)
• InChIKey: QOTPCZHPZPTIEY-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (CID 118591876) is 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

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

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

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

The InChIKey is QOTPCZHPZPTIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4OS/c1-16-9-18-10-17(3-4-23(18)31-16)14-33-7-5-20(6-8-33)32-24-19(15-34-2)13-30-25-22(24)11-21(35-25)12-26(27,28)29/h3-4,9-11,13,20,31H,5-8,12,14-15H2,1-2H3,(H,30,32).

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

5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 502.61 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 118591876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).