tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

C29H32FN7O2S — CID 90446829

IUPACtert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1
InChIInChI=1S/C29H32FN7O2S/c1-6-23-26(35(5)27-33-25(34-40-27)22-9-8-21(30)15-20(22)16-31)37-17-19(7-10-24(37)32-23)18-11-13-36(14-12-18)28(38)39-29(2,3)4/h7-10,15,17-18H,6,11-14H2,1-5H3
InChIKeyZQXXUIIOXVAAGU-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 90446829) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID90446829
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Nametert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1
InChIInChI=1S/C29H32FN7O2S/c1-6-23-26(35(5)27-33-25(34-40-27)22-9-8-21(30)15-20(22)16-31)37-17-19(7-10-24(37)32-23)18-11-13-36(14-12-18)28(38)39-29(2,3)4/h7-10,15,17-18H,6,11-14H2,1-5H3
InChIKeyZQXXUIIOXVAAGU-UHFFFAOYSA-N
XLogP6.31
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US9670204, 96 2-(2-((2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)thiazol-4-yl)-5-fluorobenzonitrile
CID 90420170
2-[[2-Ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 166633847
2-[[2-Ethyl-6-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 166634120
4-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 90420114
US9670204, 140 2-(4-(3-((5-cyano-4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-2-ethylimidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-N,N-dimethylacetamide
CID 90420161
US9670204, 174 2-(4-(2-(2-cyanoethyl)-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-N,N-dimethylacetamide
CID 90420271
US9670204, 23 tert-butyl4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazine-1-carboxylate
CID 90420277
US9670204, 168 2-(4-(3-((4-(2-cyano-4-fluorophenyl)thiazol-2-yl)(methyl)amino)-2-ethylimidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-N,N-dimethylacetamide
CID 90420284
US9670204, 171 2-(4-(3-((4-(2-cyano-4-fluorophenyl)thiazol-2-yl)(methyl)amino)-2-ethylimidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-N,N-dimethylacetamide
CID 90420410
US9670204, 167 2-(2-((6-(4-(2-(azetidin-1-yl)-2-oxoethyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)(methyl)amino)thiazol-4-yl)-5-fluorobenzonitrile
CID 90420495
US9670204, 172 2-(2-((2-ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-5-methylthiazol-4-yl)-5-fluorobenzonitrile
CID 90420518
(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile
CID 90420588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate (CID 90446829) is tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)ns1.
What is the InChIKey of tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is ZQXXUIIOXVAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-6-23-26(35(5)27-33-25(34-40-27)22-9-8-21(30)15-20(22)16-31)37-17-19(7-10-24(37)32-23)18-11-13-36(14-12-18)28(38)39-29(2,3)4/h7-10,15,17-18H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(2-cyano-4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90446829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).