3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H28F2N4OS — CID 158755500

About 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 158755500) has the molecular formula C25H28F2N4OS and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 158755500
• Molecular Formula: C25H28F2N4OS
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.20
• IUPAC Name: 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C5)C4)cc3F)sc2n1
• InChI: InChI=1S/C25H28F2N4OS/c1-13(10-29-24(32)23-22(28)17-6-3-14(2)30-25(17)33-23)18-8-20(27)21(9-19(18)26)31-11-15-4-5-16(7-15)12-31/h3,6,8-9,13,15-16H,4-5,7,10-12,28H2,1-2H3,(H,29,32)/t13-,15?,16?/m1/s1
• InChIKey: BNYZHUJRBKFVHS-IUDNXUCKSA-N
• XLogP: 5.23
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 158755500) is 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C5)C4)cc3F)sc2n1.

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

The InChIKey is BNYZHUJRBKFVHS-IUDNXUCKSA-N. The full InChI is InChI=1S/C25H28F2N4OS/c1-13(10-29-24(32)23-22(28)17-6-3-14(2)30-25(17)33-23)18-8-20(27)21(9-19(18)26)31-11-15-4-5-16(7-15)12-31/h3,6,8-9,13,15-16H,4-5,7,10-12,28H2,1-2H3,(H,29,32)/t13-,15?,16?/m1/s1.

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

3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 158755500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).