4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid

C27H28FN5O4S — CID 140656257

IUPAC4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid
SMILESCCc1nc2ccc(C3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
InChIInChI=1S/C27H28FN5O4S/c1-4-20-24(33-15-18(7-10-21(33)29-20)16-11-13-32(14-12-16)27(35)36)31(2)26-30-22(23(38-26)25(34)37-3)17-5-8-19(28)9-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,35,36)
InChIKeyYMSQZKXOBBLKDJ-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.57
Rot. Bonds6

About 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid

4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid (PubChem CID 140656257) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid
PubChem CID140656257
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Name4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid
SMILESCCc1nc2ccc(C3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1
InChIInChI=1S/C27H28FN5O4S/c1-4-20-24(33-15-18(7-10-21(33)29-20)16-11-13-32(14-12-16)27(35)36)31(2)26-30-22(23(38-26)25(34)37-3)17-5-8-19(28)9-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,35,36)
InChIKeyYMSQZKXOBBLKDJ-UHFFFAOYSA-N
XLogP5.57
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

US9670204, 137 2-((2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carboxamide
CID 90420804
US9670204, 153 2-(dimethylamino)-1-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)ethanone
CID 78426991
US9670204, 160 1-(2-((2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazol-5-yl)-2,2,2-trifluoroethanone
CID 78427127
US9670204, 157 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-N,N-dimethylacetamide
CID 78427259
US9670204, 154 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)propan-1-one
CID 90419892
US9670204, 155 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-N,N-dimethylacetamide
CID 90420113
US9670204, 158 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetoyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-N,N-dimethylacetamide
CID 90420626
US9670204, 156 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 90420692
US9670204, 104 methyl2-((2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carboxylate
CID 90420705
US9670204, 152 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-1-(3-(hydroxymethyl)azetidin-1-yl)ethanone
CID 90421142
US9670204, 159 1-(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)thiazol-5-yl)-2,2,2-trifluoroethanone
CID 90446592
US9670204, 146 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)-5-(hydroxymethyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-1-(3-(hydroxymethyl)azetidin-1-yl)ethanone
CID 90446742

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid (CID 140656257) is 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid is CCc1nc2ccc(C3CCN(C(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)OC)s1.
What is the InChIKey of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid?
The InChIKey is YMSQZKXOBBLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-4-20-24(33-15-18(7-10-21(33)29-20)16-11-13-32(14-12-16)27(35)36)31(2)26-30-22(23(38-26)25(34)37-3)17-5-8-19(28)9-6-17/h5-10,15-16H,4,11-14H2,1-3H3,(H,35,36).
What are the key properties of 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid?
4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid has a molecular weight of 537.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-methoxycarbonyl-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 140656257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).