N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C26H28F2N4O5 — CID 142585625

About N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 142585625) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• PubChem CID: 142585625
• Molecular Formula: C26H28F2N4O5
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NC23CCC(NC(=O)COc4cc(F)c5cn[nH]c5c4)(CC2)[C@@H](O)C3)cc1F
• InChI: InChI=1S/C26H28F2N4O5/c1-15-2-3-16(8-19(15)27)36-13-23(34)30-25-4-6-26(7-5-25,22(33)11-25)31-24(35)14-37-17-9-20(28)18-12-29-32-21(18)10-17/h2-3,8-10,12,22,33H,4-7,11,13-14H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t22-,25?,26?/m0/s1
• InChIKey: YEDLVILYYITVGP-OIEGUCRUSA-N
• XLogP: 2.66
• TPSA: 125.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The IUPAC name of N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 142585625) is N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

What is the SMILES notation for N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The canonical SMILES for N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CCC(NC(=O)COc4cc(F)c5cn[nH]c5c4)(CC2)[C@@H](O)C3)cc1F.

What is the InChIKey of N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

The InChIKey is YEDLVILYYITVGP-OIEGUCRUSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-15-2-3-16(8-19(15)27)36-13-23(34)30-25-4-6-26(7-5-25,22(33)11-25)31-24(35)14-37-17-9-20(28)18-12-29-32-21(18)10-17/h2-3,8-10,12,22,33H,4-7,11,13-14H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t22-,25?,26?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?

N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 514.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 142585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).