2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate

C106H130Br2ClN27O16 — CID 160603668

About 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate

2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate (PubChem CID 160603668) has the molecular formula C106H130Br2ClN27O16 and a molecular weight of 2233.64 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate
• PubChem CID: 160603668
• Molecular Formula: C106H130Br2ClN27O16
• Molecular Weight: 2233.64 g/mol
• Exact Mass: 2229.82
• IUPAC Name: 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Cl)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCO)n12.CC1CCN(C(=O)OCc2cccc3nnc([C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)n23)C1
• InChI: InChI=1S/C26H34N6O4.C23H30N6O5.C19H22BrN5O3.C19H22BrN5O2.C19H22ClN5O2/c1-18-12-13-31(14-18)25(34)36-16-20-10-7-11-22-29-30-23(32(20)22)21(28-24(33)26(2,3)27)17-35-15-19-8-5-4-6-9-19;1-23(2,24)21(31)26-18(15-33-13-16-7-4-3-5-8-16)20-28-27-19-10-6-9-17(29(19)20)14-34-22(32)25-11-12-30;1-19(2,21)18(27)22-14(11-28-10-12-6-4-3-5-7-12)16-23-24-17-15(26)8-13(20)9-25(16)17;2*1-19(2,21)18(26)22-15(12-27-11-13-6-4-3-5-7-13)17-24-23-16-9-8-14(20)10-25(16)17/h4-11,18,21H,12-17,27H2,1-3H3,(H,28,33);3-10,18,30H,11-15,24H2,1-2H3,(H,25,32)(H,26,31);3-9,14,26H,10-11,21H2,1-2H3,(H,22,27);2*3-10,15H,11-12,21H2,1-2H3,(H,22,26)/t18?,21-;18-;14-;2*15-/m11111/s1
• InChIKey: REPHRVZLFYCANB-MPORZHEKSA-N
• XLogP: 11.28
• TPSA: 581.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 41
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.64
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate?

The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate (CID 160603668) is 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate?

The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Cl)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCO)n12.CC1CCN(C(=O)OCc2cccc3nnc([C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)n23)C1.

What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate?

The InChIKey is REPHRVZLFYCANB-MPORZHEKSA-N. The full InChI is InChI=1S/C26H34N6O4.C23H30N6O5.C19H22BrN5O3.C19H22BrN5O2.C19H22ClN5O2/c1-18-12-13-31(14-18)25(34)36-16-20-10-7-11-22-29-30-23(32(20)22)21(28-24(33)26(2,3)27)17-35-15-19-8-5-4-6-9-19;1-23(2,24)21(31)26-18(15-33-13-16-7-4-3-5-8-16)20-28-27-19-10-6-9-17(29(19)20)14-34-22(32)25-11-12-30;1-19(2,21)18(27)22-14(11-28-10-12-6-4-3-5-7-12)16-23-24-17-15(26)8-13(20)9-25(16)17;2*1-19(2,21)18(26)22-15(12-27-11-13-6-4-3-5-7-13)17-24-23-16-9-8-14(20)10-25(16)17/h4-11,18,21H,12-17,27H2,1-3H3,(H,28,33);3-10,18,30H,11-15,24H2,1-2H3,(H,25,32)(H,26,31);3-9,14,26H,10-11,21H2,1-2H3,(H,22,27);2*3-10,15H,11-12,21H2,1-2H3,(H,22,26)/t18?,21-;18-;14-;2*15-/m11111/s1.

What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate?

2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 2233.64 g/mol, XLogP of 11.28, 41 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 160603668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).