tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile

C55H54F2N12O2S2 — CID 159262480

IUPACtert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCNCC3)cn12
InChIInChI=1S/C30H31FN6O2S.C25H23FN6S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-31(25-30-22(16-33-25)18-4-7-20(26)8-5-18)24-21(3-2-12-27)29-23-9-6-19(15-32(23)24)17-10-13-28-14-11-17/h5-12,18-20H,13-14,16-17H2,1-4H3;2-9,15-17,28H,10-11,13-14H2,1H3/b6-5+;3-2+
InChIKeyKWRMXFYLIPWUFB-DRSOUCPGSA-N
MW1017.25 g/mol
LogP12.38
Rot. Bonds10

About tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile

tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile (PubChem CID 159262480) has the molecular formula C55H54F2N12O2S2 and a molecular weight of 1017.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Nametert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile
PubChem CID159262480
Molecular FormulaC55H54F2N12O2S2
Molecular Weight1017.25 g/mol
Exact Mass1016.39
IUPAC Nametert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCNCC3)cn12
InChIInChI=1S/C30H31FN6O2S.C25H23FN6S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-31(25-30-22(16-33-25)18-4-7-20(26)8-5-18)24-21(3-2-12-27)29-23-9-6-19(15-32(23)24)17-10-13-28-14-11-17/h5-12,18-20H,13-14,16-17H2,1-4H3;2-9,15-17,28H,10-11,13-14H2,1H3/b6-5+;3-2+
InChIKeyKWRMXFYLIPWUFB-DRSOUCPGSA-N
XLogP12.38
TPSA156.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.25
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile with MolForge

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Related Compounds

US9670204, 115 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 90421207
tert-butyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68170003
US9670204, 127 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-2-(methylamino)ethanone
CID 78426841
US9670204, 27 N-(1-(2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetoyl)pyrrolidin-3-yl)acetamide
CID 78427904
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, 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, 126 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
CID 90420540
(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
US9670204, 122 5-((4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)methyl)oxazolidin-2-one
CID 90420610
4-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-a]pyridin-6-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 90421316
US9670204, 62 tert-butyl4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)-3-oxopiperazine-1-carboxylate
CID 90446588
US9670204, 47 (4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)(pyrrolidin-3-yl)methanone
CID 90446820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile?
The IUPAC name of tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile (CID 159262480) is tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile.
What is the SMILES notation for tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile?
The canonical SMILES for tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(/C=C/C#N)nc2ccc(C3CCNCC3)cn12.
What is the InChIKey of tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile?
The InChIKey is KWRMXFYLIPWUFB-DRSOUCPGSA-N. The full InChI is InChI=1S/C30H31FN6O2S.C25H23FN6S/c1-30(2,3)39-29(38)36-16-13-20(14-17-36)22-9-12-26-33-24(6-5-15-32)27(37(26)18-22)35(4)28-34-25(19-40-28)21-7-10-23(31)11-8-21;1-31(25-30-22(16-33-25)18-4-7-20(26)8-5-18)24-21(3-2-12-27)29-23-9-6-19(15-32(23)24)17-10-13-28-14-11-17/h5-12,18-20H,13-14,16-17H2,1-4H3;2-9,15-17,28H,10-11,13-14H2,1H3/b6-5+;3-2+.
What are the key properties of tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile?
tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile has a molecular weight of 1017.25 g/mol, XLogP of 12.38, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;(E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-piperidin-4-ylimidazo[1,2-a]pyridin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 159262480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).