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

C20H23BrN4O3 — CID 58431922

IUPACN-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)19(27)22-15(12-28-11-13-7-5-4-6-8-13)17-23-24-18-16(26)9-14(21)10-25(17)18/h4-10,15,26H,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyYTTLPLBZXQEZAE-OAHLLOKOSA-N
MW447.33 g/mol
LogP3.62
Rot. Bonds6

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

N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (PubChem CID 58431922) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
PubChem CID58431922
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)19(27)22-15(12-28-11-13-7-5-4-6-8-13)17-23-24-18-16(26)9-14(21)10-25(17)18/h4-10,15,26H,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1
InChIKeyYTTLPLBZXQEZAE-OAHLLOKOSA-N
XLogP3.62
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (CID 58431922) is N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.
What is the InChIKey of N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
The InChIKey is YTTLPLBZXQEZAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-20(2,3)19(27)22-15(12-28-11-13-7-5-4-6-8-13)17-23-24-18-16(26)9-14(21)10-25(17)18/h4-10,15,26H,11-12H2,1-3H3,(H,22,27)/t15-/m1/s1.
What are the key properties of N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?
N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide has a molecular weight of 447.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58431922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).