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

C19H22BrN5O3 — CID 10366377

IUPAC2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12
InChIInChI=1S/C19H22BrN5O3/c1-19(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/h3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyMLEZLQXEKXEUGF-CQSZACIVSA-N
MW448.32 g/mol
LogP2.31
Rot. Bonds7

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-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 10366377) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 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.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
PubChem CID10366377
Molecular FormulaC19H22BrN5O3
Molecular Weight448.32 g/mol
Exact Mass447.09
IUPAC Name2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12
InChIInChI=1S/C19H22BrN5O3/c1-19(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/h3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyMLEZLQXEKXEUGF-CQSZACIVSA-N
XLogP2.31
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
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 (CID 10366377) is 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[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-hydroxy-[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-hydroxy-[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(O)cc(Br)cn12.
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?
The InChIKey is MLEZLQXEKXEUGF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-19(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/h3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/t14-/m1/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-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 448.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 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-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 10366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).