2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone

C27H26F2N4O3S — CID 158284959

About 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone (PubChem CID 158284959) has the molecular formula C27H26F2N4O3S and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 158284959
• Molecular Formula: C27H26F2N4O3S
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.17
• IUPAC Name: 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone
• SMILES: COc1cc(F)c(-c2cc3nc(C(=O)Cc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)ccc3s2)c(F)c1
• InChI: InChI=1S/C27H26F2N4O3S/c1-14-12-33(13-19(30)27(14)35)22-5-6-31-11-15(22)7-23(34)20-3-4-24-21(32-20)10-25(37-24)26-17(28)8-16(36-2)9-18(26)29/h3-6,8-11,14,19,27,35H,7,12-13,30H2,1-2H3/t14-,19+,27+/m0/s1
• InChIKey: GKQYWXZFQYKESJ-YSQOGIHASA-N
• XLogP: 4.21
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The IUPAC name of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone (CID 158284959) is 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone is COc1cc(F)c(-c2cc3nc(C(=O)Cc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C)C4)ccc3s2)c(F)c1.

What is the InChIKey of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The InChIKey is GKQYWXZFQYKESJ-YSQOGIHASA-N. The full InChI is InChI=1S/C27H26F2N4O3S/c1-14-12-33(13-19(30)27(14)35)22-5-6-31-11-15(22)7-23(34)20-3-4-24-21(32-20)10-25(37-24)26-17(28)8-16(36-2)9-18(26)29/h3-6,8-11,14,19,27,35H,7,12-13,30H2,1-2H3/t14-,19+,27+/m0/s1.

What are the key properties of 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 524.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158284959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).