3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

C26H34F3N5O3S — CID 159182231

About 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (PubChem CID 159182231) has the molecular formula C26H34F3N5O3S and a molecular weight of 553.65 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
• PubChem CID: 159182231
• Molecular Formula: C26H34F3N5O3S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
• SMILES: C.CCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)(F)F)cc3)CC2)nc2sc(C(N)=O)c(N)c12
• InChI: InChI=1S/C25H30F3N5O3S.CH4/c1-2-3-15-12-19(32-24-20(15)21(29)22(37-24)23(30)35)33-10-8-16(9-11-33)31-13-18(34)14-4-6-17(7-5-14)36-25(26,27)28;/h4-7,12,16,18,31,34H,2-3,8-11,13,29H2,1H3,(H2,30,35);1H4
• InChIKey: KNAVETNDXVDMKY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 126.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.76
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-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (CID 159182231) is 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.

What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is C.CCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)(F)F)cc3)CC2)nc2sc(C(N)=O)c(N)c12.

What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The InChIKey is KNAVETNDXVDMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S.CH4/c1-2-3-15-12-19(32-24-20(15)21(29)22(37-24)23(30)35)33-10-8-16(9-11-33)31-13-18(34)14-4-6-17(7-5-14)36-25(26,27)28;/h4-7,12,16,18,31,34H,2-3,8-11,13,29H2,1H3,(H2,30,35);1H4.

What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

3-amino-6-[4-[[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane has a molecular weight of 553.65 g/mol, XLogP of 4.76, 9 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-(trifluoromethoxy)phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is sourced from PubChem (CID 159182231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).