2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

C20H26FN5O2 — CID 159288015

IUPAC2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(F)n12
InChIInChI=1S/C19H22FN5O2.CH4/c1-19(2,21)18(26)22-14(12-27-11-13-7-4-3-5-8-13)17-24-23-16-10-6-9-15(20)25(16)17;/h3-10,14H,11-12,21H2,1-2H3,(H,22,26);1H4/t14-;/m1./s1
InChIKeyKZTHQXJLKCGMKE-PFEQFJNWSA-N
MW387.46 g/mol
LogP2.62
Rot. Bonds7

About 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (PubChem CID 159288015) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
PubChem CID159288015
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(F)n12
InChIInChI=1S/C19H22FN5O2.CH4/c1-19(2,21)18(26)22-14(12-27-11-13-7-4-3-5-8-13)17-24-23-16-10-6-9-15(20)25(16)17;/h3-10,14H,11-12,21H2,1-2H3,(H,22,26);1H4/t14-;/m1./s1
InChIKeyKZTHQXJLKCGMKE-PFEQFJNWSA-N
XLogP2.62
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]ethyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;methane
CID 160916904
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[5-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58783721
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
CID 158565574
2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane
CID 161186088
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;hydrochloride
CID 72941845
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate
CID 58783646
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
CID 58784145
2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane
CID 161402236
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58784160

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The IUPAC name of 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (CID 159288015) is 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane.
What is the SMILES notation for 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The canonical SMILES for 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(F)n12.
What is the InChIKey of 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The InChIKey is KZTHQXJLKCGMKE-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H22FN5O2.CH4/c1-19(2,21)18(26)22-14(12-27-11-13-7-4-3-5-8-13)17-24-23-16-10-6-9-15(20)25(16)17;/h3-10,14H,11-12,21H2,1-2H3,(H,22,26);1H4/t14-;/m1./s1.
What are the key properties of 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane has a molecular weight of 387.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane is sourced from PubChem (CID 159288015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).