2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid

C25H27FN6O4S2 — CID 78425997

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid
SMILESCCc1nc2ccc(N3CCN(S(=O)(=O)CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H27FN6O4S2/c1-3-20-24(29(2)25-28-21(15-37-25)17-4-6-18(26)7-5-17)32-14-19(8-9-22(32)27-20)30-10-12-31(13-11-30)38(35,36)16-23(33)34/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,33,34)
InChIKeyNZALMORQKMZTJZ-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.46
Rot. Bonds8

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid (PubChem CID 78425997) has the molecular formula C25H27FN6O4S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid
PubChem CID78425997
Molecular FormulaC25H27FN6O4S2
Molecular Weight558.66 g/mol
Exact Mass558.15
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid
SMILESCCc1nc2ccc(N3CCN(S(=O)(=O)CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H27FN6O4S2/c1-3-20-24(29(2)25-28-21(15-37-25)17-4-6-18(26)7-5-17)32-14-19(8-9-22(32)27-20)30-10-12-31(13-11-30)38(35,36)16-23(33)34/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,33,34)
InChIKeyNZALMORQKMZTJZ-UHFFFAOYSA-N
XLogP3.46
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid (CID 78425997) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid is CCc1nc2ccc(N3CCN(S(=O)(=O)CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid?
The InChIKey is NZALMORQKMZTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S2/c1-3-20-24(29(2)25-28-21(15-37-25)17-4-6-18(26)7-5-17)32-14-19(8-9-22(32)27-20)30-10-12-31(13-11-30)38(35,36)16-23(33)34/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid has a molecular weight of 558.66 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 78425997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).