2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C113H139BrF3N27O15 — CID 159147707

About 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 159147707) has the molecular formula C113H139BrF3N27O15 and a molecular weight of 2252.43 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
• PubChem CID: 159147707
• Molecular Formula: C113H139BrF3N27O15
• Molecular Weight: 2252.43 g/mol
• Exact Mass: 2250.01
• IUPAC Name: 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1)C2.COc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.C[C@H]1CCN(C(=O)OCc2cccc3nnc([C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)n23)C1.Cc1cc(C(F)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnc2ccc(Br)cn12
• InChI: InChI=1S/C26H34N6O4.C26H32N6O4.C21H24F3N5O2.C20H24BrN5O2.C20H25N5O3/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;1-26(2,27)24(33)28-21(18-35-16-19-9-5-3-6-10-19)23-30-29-22-15-31(13-14-32(22)23)25(34)36-17-20-11-7-4-8-12-20;1-13-9-15(21(22,23)24)10-17-27-28-18(29(13)17)16(26-19(30)20(2,3)25)12-31-11-14-7-5-4-6-8-14;1-13-6-4-5-7-14(13)11-28-12-16(23-19(27)20(2,3)22)18-25-24-17-9-8-15(21)10-26(17)18;1-20(2,21)19(26)22-16(13-28-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(27-3)11-25(17)18/h4-11,18,21H,12-17,27H2,1-3H3,(H,28,33);3-12,21H,13-18,27H2,1-2H3,(H,28,33);4-10,16H,11-12,25H2,1-3H3,(H,26,30);4-10,16H,11-12,22H2,1-3H3,(H,23,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t18-,21+;21-;3*16-/m01111/s1
• InChIKey: KIWYVZNHAUIWRG-KVBHRRPMSA-N
• XLogP: 13.29
• TPSA: 541.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2252.43
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?

The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 159147707) is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?

The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1)C2.COc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.C[C@H]1CCN(C(=O)OCc2cccc3nnc([C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)n23)C1.Cc1cc(C(F)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnc2ccc(Br)cn12.

What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?

The InChIKey is KIWYVZNHAUIWRG-KVBHRRPMSA-N. The full InChI is InChI=1S/C26H34N6O4.C26H32N6O4.C21H24F3N5O2.C20H24BrN5O2.C20H25N5O3/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;1-26(2,27)24(33)28-21(18-35-16-19-9-5-3-6-10-19)23-30-29-22-15-31(13-14-32(22)23)25(34)36-17-20-11-7-4-8-12-20;1-13-9-15(21(22,23)24)10-17-27-28-18(29(13)17)16(26-19(30)20(2,3)25)12-31-11-14-7-5-4-6-8-14;1-13-6-4-5-7-14(13)11-28-12-16(23-19(27)20(2,3)22)18-25-24-17-9-8-15(21)10-26(17)18;1-20(2,21)19(26)22-16(13-28-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(27-3)11-25(17)18/h4-11,18,21H,12-17,27H2,1-3H3,(H,28,33);3-12,21H,13-18,27H2,1-2H3,(H,28,33);4-10,16H,11-12,25H2,1-3H3,(H,26,30);4-10,16H,11-12,22H2,1-3H3,(H,23,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t18-,21+;21-;3*16-/m01111/s1.

What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?

2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 2252.43 g/mol, XLogP of 13.29, 40 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (3S)-3-methylpyrrolidine-1-carboxylate;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 159147707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).