tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine

C49H58N14O4 — CID 158423549

IUPACtert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCCOC(C)=O.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(C3CCNCC3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H29N7O2.C20H21N7.C4H8O2/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-13-3-2-4-16(24-13)19-18(15-5-6-17-22-12-23-27(17)11-15)25-20(26-19)14-7-9-21-10-8-14;1-3-6-4(2)5/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-6,11-12,14,21H,7-10H2,1H3,(H,25,26);3H2,1-2H3
InChIKeyHATVAQGNBUHJDP-UHFFFAOYSA-N
MW907.10 g/mol
LogP8.13
Rot. Bonds7

About tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine

tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158423549) has the molecular formula C49H58N14O4 and a molecular weight of 907.10 g/mol. Its IUPAC name is tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Nametert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID158423549
Molecular FormulaC49H58N14O4
Molecular Weight907.10 g/mol
Exact Mass906.48
IUPAC Nametert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCCOC(C)=O.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(C3CCNCC3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H29N7O2.C20H21N7.C4H8O2/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-13-3-2-4-16(24-13)19-18(15-5-6-17-22-12-23-27(17)11-15)25-20(26-19)14-7-9-21-10-8-14;1-3-6-4(2)5/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-6,11-12,14,21H,7-10H2,1H3,(H,25,26);3H2,1-2H3
InChIKeyHATVAQGNBUHJDP-UHFFFAOYSA-N
XLogP8.13
TPSA211.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.10
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

1-(4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-fluoro-6-methylpyridin-2-yl)-1H-imidazol-2-yl)piperazin-1-yl)ethanone
CID 44571362
US10544143, Example 72
CID 138686243
US10544143, Example 145
CID 138686405
US10544143, Example 159
CID 138686452
US10544143, Example 921
CID 138686585
US10544143, Example 907
CID 138686628
US10544143, Example 963
CID 138686995
US10544143, Example 947
CID 138725478
US10544143, Example 75
CID 138686399
US10730877, Example 763
CID 138686401
US10544143, Example 154
CID 138686486
US10730877, Example 773
CID 138686644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 158423549) is tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine is CCOC(C)=O.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(C3CCNCC3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is HATVAQGNBUHJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2.C20H21N7.C4H8O2/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-13-3-2-4-16(24-13)19-18(15-5-6-17-22-12-23-27(17)11-15)25-20(26-19)14-7-9-21-10-8-14;1-3-6-4(2)5/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-6,11-12,14,21H,7-10H2,1H3,(H,25,26);3H2,1-2H3.
What are the key properties of tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine?
tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 907.10 g/mol, XLogP of 8.13, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158423549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).