ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

C28H30BrN11O6 — CID 159933485

IUPACethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1
InChIInChI=1S/C16H16N6O3.C12H14BrN5O3/c1-3-18-16(24)20-15-19-13-8-11(10-5-4-6-17-9-10)7-12(14(23)25-2)22(13)21-15;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2/h4-9H,3H2,1-2H3,(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20)
InChIKeyNZYBPPMHOJACPO-UHFFFAOYSA-N
MW696.52 g/mol
LogP3.53
Rot. Bonds8

About ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (PubChem CID 159933485) has the molecular formula C28H30BrN11O6 and a molecular weight of 696.52 g/mol. Its IUPAC name is ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
PubChem CID159933485
Molecular FormulaC28H30BrN11O6
Molecular Weight696.52 g/mol
Exact Mass695.16
IUPAC Nameethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1
InChIInChI=1S/C16H16N6O3.C12H14BrN5O3/c1-3-18-16(24)20-15-19-13-8-11(10-5-4-6-17-9-10)7-12(14(23)25-2)22(13)21-15;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2/h4-9H,3H2,1-2H3,(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20)
InChIKeyNZYBPPMHOJACPO-UHFFFAOYSA-N
XLogP3.53
TPSA208.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate with MolForge

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Related Compounds

2-(3-Ethyl-ureido)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid methyl ester
CID 44571954
2-(Ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 44571955
Ethyl 2-(4-bromo-2-fluorophenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 142600030
Ethyl 2-(4-bromo-2-fluorophenyl)-7-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 142600094
Ethyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 142600214
methyl 4-[4-amino-5-methyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylate
CID 153711409
Ethyl 2-(4-bromo-2-fluorophenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 156632355
Methyl 3-bromo-5-(1,3-dimethyl-1H-pyrazol-4-YL)-2-methylpyrazolo[1,5-A]pyrimidine-7-carboxylate
CID 29091574
Ethyl 2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
CID 21067287
Methyl 4-[[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
CID 21067316
Methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
CID 21067317
2-Amino-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-5-carboxylic acid ethyl ester
CID 57643066

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The IUPAC name of ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (CID 159933485) is ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The canonical SMILES for ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)n2n1.CCNC(=O)Nc1nc2cc(Br)cc(C(=O)OCC)n2n1.
What is the InChIKey of ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The InChIKey is NZYBPPMHOJACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3.C12H14BrN5O3/c1-3-18-16(24)20-15-19-13-8-11(10-5-4-6-17-9-10)7-12(14(23)25-2)22(13)21-15;1-3-14-12(20)16-11-15-9-6-7(13)5-8(18(9)17-11)10(19)21-4-2/h4-9H,3H2,1-2H3,(H2,18,20,21,24);5-6H,3-4H2,1-2H3,(H2,14,16,17,20).
What are the key properties of ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate has a molecular weight of 696.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2-(ethylcarbamoylamino)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate;methyl 2-(ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is sourced from PubChem (CID 159933485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).