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

C27H27F3N6O2S — CID 23586332

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

3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23586332) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23586332
• Molecular Formula: C27H27F3N6O2S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.19
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc(-c5cccnc5)cc4)CC3)cc(C(F)(F)F)c2c1N
• InChI: InChI=1S/C27H27F3N6O2S/c28-27(29,30)19-12-21(35-26-22(19)23(31)24(39-26)25(32)38)36-10-7-18(8-11-36)34-14-20(37)16-5-3-15(4-6-16)17-2-1-9-33-13-17/h1-6,9,12-13,18,20,34,37H,7-8,10-11,14,31H2,(H2,32,38)
• InChIKey: LGXYKCNAKBYMNW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.35
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-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23586332) is 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]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-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc(-c5cccnc5)cc4)CC3)cc(C(F)(F)F)c2c1N.

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

The InChIKey is LGXYKCNAKBYMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2S/c28-27(29,30)19-12-21(35-26-22(19)23(31)24(39-26)25(32)38)36-10-7-18(8-11-36)34-14-20(37)16-5-3-15(4-6-16)17-2-1-9-33-13-17/h1-6,9,12-13,18,20,34,37H,7-8,10-11,14,31H2,(H2,32,38).

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

3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 4.35, 7 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-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23586332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).