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

C20H25N5O3 — CID 10022850

IUPAC2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCOc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C20H25N5O3/c1-20(2,21)19(26)22-16(13-28-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(27-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyBQWKNKKYRSHZGR-MRXNPFEDSA-N
MW383.45 g/mol
LogP1.85
Rot. Bonds8

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

2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 10022850) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
PubChem CID10022850
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCOc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChIInChI=1S/C20H25N5O3/c1-20(2,21)19(26)22-16(13-28-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(27-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyBQWKNKKYRSHZGR-MRXNPFEDSA-N
XLogP1.85
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (CID 10022850) is 2-amino-N-[(1S)-1-(6-methoxy-[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-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is COc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.
What is the InChIKey of 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The InChIKey is BQWKNKKYRSHZGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,21)19(26)22-16(13-28-12-14-7-5-4-6-8-14)18-24-23-17-10-9-15(27-3)11-25(17)18/h4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t16-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
2-amino-N-[(1S)-1-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 383.45 g/mol, XLogP of 1.85, 8 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-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 10022850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).