N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C25H26F3N3OS — CID 159252209

About N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 159252209) has the molecular formula C25H26F3N3OS and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 159252209
• Molecular Formula: C25H26F3N3OS
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nc2sc(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)cc3F)c(C)c2cc1F
• InChI: InChI=1S/C25H26F3N3OS/c1-13-18-9-19(26)14(2)30-25(18)33-23(13)24(32)29-6-5-17-8-21(28)22(10-20(17)27)31-11-15-3-4-16(7-15)12-31/h8-10,15-16H,3-7,11-12H2,1-2H3,(H,29,32)
• InChIKey: HBCMOXGEEQYMCN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 159252209) is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)cc3F)c(C)c2cc1F.

What is the InChIKey of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is HBCMOXGEEQYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3OS/c1-13-18-9-19(26)14(2)30-25(18)33-23(13)24(32)29-6-5-17-8-21(28)22(10-20(17)27)31-11-15-3-4-16(7-15)12-31/h8-10,15-16H,3-7,11-12H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 159252209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).