tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate

C20H23N7O3 — CID 118456695

IUPACtert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(Nc2cc(C3=CCN(C(=O)OC(C)(C)C)C3)cn3ncnc23)nn1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)26-8-7-13(10-26)14-9-15(18-21-12-22-27(18)11-14)23-16-5-6-17(29-4)25-24-16/h5-7,9,11-12H,8,10H2,1-4H3,(H,23,24)
InChIKeyDDEQXGXKJUUMSA-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 118456695) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID118456695
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nametert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(Nc2cc(C3=CCN(C(=O)OC(C)(C)C)C3)cn3ncnc23)nn1
InChIInChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)26-8-7-13(10-26)14-9-15(18-21-12-22-27(18)11-14)23-16-5-6-17(29-4)25-24-16/h5-7,9,11-12H,8,10H2,1-4H3,(H,23,24)
InChIKeyDDEQXGXKJUUMSA-UHFFFAOYSA-N
XLogP2.91
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 118466959
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168797668
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[8-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2,5-dihydropyrrole-1-carboxylate
CID 118467058
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 162360985
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
potassium;4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid;hydride
CID 173490955
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 118466874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate (CID 118456695) is tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate is COc1ccc(Nc2cc(C3=CCN(C(=O)OC(C)(C)C)C3)cn3ncnc23)nn1.
What is the InChIKey of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DDEQXGXKJUUMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)26-8-7-13(10-26)14-9-15(18-21-12-22-27(18)11-14)23-16-5-6-17(29-4)25-24-16/h5-7,9,11-12H,8,10H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 118456695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).