3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C25H25F3N6O2S — CID 11272538

About 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11272538) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 11272538
• Molecular Formula: C25H25F3N6O2S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(N3CCC(NCC(O)c4nccc5ccccc45)CC3)cc(C(F)(F)F)c2c1N
• InChI: InChI=1S/C25H25F3N6O2S/c26-25(27,28)16-11-18(33-24-19(16)20(29)22(37-24)23(30)36)34-9-6-14(7-10-34)32-12-17(35)21-15-4-2-1-3-13(15)5-8-31-21/h1-5,8,11,14,17,32,35H,6-7,9-10,12,29H2,(H2,30,36)
• InChIKey: ZEQMRHZBCDRBIG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 11272538) is 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(N3CCC(NCC(O)c4nccc5ccccc45)CC3)cc(C(F)(F)F)c2c1N.

What is the InChIKey of 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZEQMRHZBCDRBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c26-25(27,28)16-11-18(33-24-19(16)20(29)22(37-24)23(30)36)34-9-6-14(7-10-34)32-12-17(35)21-15-4-2-1-3-13(15)5-8-31-21/h1-5,8,11,14,17,32,35H,6-7,9-10,12,29H2,(H2,30,36).

What are the key properties of 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[(2-hydroxy-2-isoquinolin-1-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11272538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).