2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide

C22H28ClN5O — CID 58783610

IUPAC2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)c1nnc2ccc(Cl)cn12
InChIInChI=1S/C22H28ClN5O/c1-21(2,3)15-8-6-14(7-9-15)12-17(25-20(29)22(4,5)24)19-27-26-18-11-10-16(23)13-28(18)19/h6-11,13,17H,12,24H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyIVXXOPZDHHCMIH-QGZVFWFLSA-N
MW413.95 g/mol
LogP3.82
Rot. Bonds5

About 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide (PubChem CID 58783610) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide
PubChem CID58783610
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)c1nnc2ccc(Cl)cn12
InChIInChI=1S/C22H28ClN5O/c1-21(2,3)15-8-6-14(7-9-15)12-17(25-20(29)22(4,5)24)19-27-26-18-11-10-16(23)13-28(18)19/h6-11,13,17H,12,24H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyIVXXOPZDHHCMIH-QGZVFWFLSA-N
XLogP3.82
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-N-[(1R)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-(3,5-dichloro-4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 58783659
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-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-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;6-methylsulfanyl-3-[(2S)-1-phenylmethoxypropan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 157165971
2-amino-N-[(1S,2S)-1-(6-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxypropyl]-2-methylpropanamide
CID 58784084
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53203104
tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 58431955
[2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethyl]hydrazine
CID 103408502

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide (CID 58783610) is 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)c1nnc2ccc(Cl)cn12.
What is the InChIKey of 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide?
The InChIKey is IVXXOPZDHHCMIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-21(2,3)15-8-6-14(7-9-15)12-17(25-20(29)22(4,5)24)19-27-26-18-11-10-16(23)13-28(18)19/h6-11,13,17H,12,24H2,1-5H3,(H,25,29)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide?
2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 413.95 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-2-(4-tert-butylphenyl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 58783610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).