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

C25H27F2N3OS — CID 161388227

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

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 161388227) has the molecular formula C25H27F2N3OS and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-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]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 161388227
• Molecular Formula: C25H27F2N3OS
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(C)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)cc3F)sc2n1
• InChI: InChI=1S/C25H27F2N3OS/c1-14-3-6-19-15(2)23(32-25(19)29-14)24(31)28-8-7-18-10-21(27)22(11-20(18)26)30-12-16-4-5-17(9-16)13-30/h3,6,10-11,16-17H,4-5,7-9,12-13H2,1-2H3,(H,28,31)
• InChIKey: AAZPYFZJOCUAMX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	5.40
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]-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]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 161388227) is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-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]-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]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(C)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C5)C4)cc3F)sc2n1.

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

The InChIKey is AAZPYFZJOCUAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3OS/c1-14-3-6-19-15(2)23(32-25(19)29-14)24(31)28-8-7-18-10-21(27)22(11-20(18)26)30-12-16-4-5-17(9-16)13-30/h3,6,10-11,16-17H,4-5,7-9,12-13H2,1-2H3,(H,28,31).

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

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 5.40, 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]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 161388227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).