2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

C21H26N6O2 — CID 158119006

IUPAC2-amino-N-[(1S)-1-(8-cyano-[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)c1nnc2c(C#N)cccn12
InChIInChI=1S/C20H22N6O2.CH4/c1-20(2,22)19(27)23-16(13-28-12-14-7-4-3-5-8-14)18-25-24-17-15(11-21)9-6-10-26(17)18;/h3-10,16H,12-13,22H2,1-2H3,(H,23,27);1H4/t16-;/m1./s1
InChIKeyFRJJLXVLNCJOSK-PKLMIRHRSA-N
MW394.48 g/mol
LogP2.35
Rot. Bonds7

About 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (PubChem CID 158119006) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
PubChem CID158119006
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-amino-N-[(1S)-1-(8-cyano-[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)c1nnc2c(C#N)cccn12
InChIInChI=1S/C20H22N6O2.CH4/c1-20(2,22)19(27)23-16(13-28-12-14-7-4-3-5-8-14)18-25-24-17-15(11-21)9-6-10-26(17)18;/h3-10,16H,12-13,22H2,1-2H3,(H,23,27);1H4/t16-;/m1./s1
InChIKeyFRJJLXVLNCJOSK-PKLMIRHRSA-N
XLogP2.35
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
2-amino-N-[(1S)-1-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[8-(quinolin-2-ylmethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58784104
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58784152
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
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-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
CID 23404401
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The IUPAC name of 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (CID 158119006) is 2-amino-N-[(1S)-1-(8-cyano-[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-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-cyano-[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)c1nnc2c(C#N)cccn12.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The InChIKey is FRJJLXVLNCJOSK-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H22N6O2.CH4/c1-20(2,22)19(27)23-16(13-28-12-14-7-4-3-5-8-14)18-25-24-17-15(11-21)9-6-10-26(17)18;/h3-10,16H,12-13,22H2,1-2H3,(H,23,27);1H4/t16-;/m1./s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane has a molecular weight of 394.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane is sourced from PubChem (CID 158119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).