2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H34FN7O2S — CID 90421039

IUPAC2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(16-33)42-31)21-4-7-23(32)8-5-21)39-17-22(6-9-27(39)34-25)20-10-13-37(14-11-20)19-28(41)38-15-12-24(40)18-38/h4-9,17,20,24,40H,3,10-15,18-19H2,1-2H3/t24-/m0/s1
InChIKeyLUOGCZVRNOALIE-DEOSSOPVSA-N
MW587.73 g/mol
LogP4.57
Rot. Bonds7

About 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90421039) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID90421039
Molecular FormulaC31H34FN7O2S
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC Name2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(16-33)42-31)21-4-7-23(32)8-5-21)39-17-22(6-9-27(39)34-25)20-10-13-37(14-11-20)19-28(41)38-15-12-24(40)18-38/h4-9,17,20,24,40H,3,10-15,18-19H2,1-2H3/t24-/m0/s1
InChIKeyLUOGCZVRNOALIE-DEOSSOPVSA-N
XLogP4.57
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

Ziritaxestat
CID 90420193
US9670204, 12 2-((2-ethyl-8-fluoro-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 78427770
US9670204, 110 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-(3-hydroxyazetidin-1-yl)ethanone
CID 78426574
US9670204, 180 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)ethanol
CID 78427261
2-[4-[2-Ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-methylimidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 78427773
US9670204, 36 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetate
CID 90420332
US9670204, 138 2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420346
US9670204, 109 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetate
CID 90420388
US9670204, 141 2-((2-ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420407
US9670204, 194 N-cyclopropyl-2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetamide
CID 90420528
2-[[2-Ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 90420624
US9670204, 114 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-N,N-dimethylacetamide
CID 90420647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 90421039) is 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is LUOGCZVRNOALIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-3-25-30(36(2)31-35-29(26(16-33)42-31)21-4-7-23(32)8-5-21)39-17-22(6-9-27(39)34-25)20-10-13-37(14-11-20)19-28(41)38-15-12-24(40)18-38/h4-9,17,20,24,40H,3,10-15,18-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 587.73 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90421039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).