3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H22F5N5O4S — CID 23586315

About 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23586315) has the molecular formula C23H22F5N5O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23586315
• Molecular Formula: C23H22F5N5O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.13
• IUPAC Name: 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C(F)(F)F)c2c1N
• InChI: InChI=1S/C23H22F5N5O4S/c24-22(25,26)12-8-16(32-21-17(12)18(29)19(38-21)20(30)35)33-5-3-11(4-6-33)31-9-13(34)10-1-2-14-15(7-10)37-23(27,28)36-14/h1-2,7-8,11,13,31,34H,3-6,9,29H2,(H2,30,35)
• InChIKey: PQLOQPKXKAZTNB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 135.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23586315) is 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C(F)(F)F)c2c1N.

What is the InChIKey of 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is PQLOQPKXKAZTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O4S/c24-22(25,26)12-8-16(32-21-17(12)18(29)19(38-21)20(30)35)33-5-3-11(4-6-33)31-9-13(34)10-1-2-14-15(7-10)37-23(27,28)36-14/h1-2,7-8,11,13,31,34H,3-6,9,29H2,(H2,30,35).

What are the key properties of 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 559.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23586315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).