6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C23H22N6O2 — CID 155520935

IUPAC6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1c(NC(=O)c2cc(CNCC(N)=O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C23H22N6O2/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-12-21(24)30)13-29-14-26-28-22(19)29/h2-10,13-14,25H,11-12H2,1H3,(H2,24,30)(H,27,31)
InChIKeyXQAKDMAFTQRFBH-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.53
Rot. Bonds7

About 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 155520935) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID155520935
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1c(NC(=O)c2cc(CNCC(N)=O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C23H22N6O2/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-12-21(24)30)13-29-14-26-28-22(19)29/h2-10,13-14,25H,11-12H2,1H3,(H2,24,30)(H,27,31)
InChIKeyXQAKDMAFTQRFBH-UHFFFAOYSA-N
XLogP2.53
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 155520935) is 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is Cc1c(NC(=O)c2cc(CNCC(N)=O)cn3cnnc23)cccc1-c1ccccc1.
What is the InChIKey of 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is XQAKDMAFTQRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-12-21(24)30)13-29-14-26-28-22(19)29/h2-10,13-14,25H,11-12H2,1H3,(H2,24,30)(H,27,31).
What are the key properties of 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-amino-2-oxoethyl)amino]methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 155520935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).