2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide

C25H26BrN5O3 — CID 58784152

About 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide

2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 58784152) has the molecular formula C25H26BrN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
• PubChem CID: 58784152
• Molecular Formula: C25H26BrN5O3
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(Oc3ccccc3)cc(Br)cn12
• InChI: InChI=1S/C25H26BrN5O3/c1-25(2,27)24(32)28-20(16-33-15-17-9-5-3-6-10-17)22-29-30-23-21(13-18(26)14-31(22)23)34-19-11-7-4-8-12-19/h3-14,20H,15-16,27H2,1-2H3,(H,28,32)/t20-/m1/s1
• InChIKey: TVTXZBYZAHDTNH-HXUWFJFHSA-N
• XLogP: 4.40
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (CID 58784152) is 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(Oc3ccccc3)cc(Br)cn12.

What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?

The InChIKey is TVTXZBYZAHDTNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c1-25(2,27)24(32)28-20(16-33-15-17-9-5-3-6-10-17)22-29-30-23-21(13-18(26)14-31(22)23)34-19-11-7-4-8-12-19/h3-14,20H,15-16,27H2,1-2H3,(H,28,32)/t20-/m1/s1.

What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?

2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 524.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 58784152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).