2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

C31H37FN6O3S — CID 90421142

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C31H37FN6O3S/c1-3-25-30(35(2)31-34-29(26(19-40)42-31)22-4-7-24(32)8-5-22)38-16-23(6-9-27(38)33-25)21-10-12-36(13-11-21)17-28(41)37-14-20(15-37)18-39/h4-9,16,20-21,39-40H,3,10-15,17-19H2,1-2H3
InChIKeyPAWOZUSDCHOPPT-UHFFFAOYSA-N
MW592.74 g/mol
LogP4.05
Rot. Bonds9

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 90421142) has the molecular formula C31H37FN6O3S and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
PubChem CID90421142
Molecular FormulaC31H37FN6O3S
Molecular Weight592.74 g/mol
Exact Mass592.26
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C31H37FN6O3S/c1-3-25-30(35(2)31-34-29(26(19-40)42-31)22-4-7-24(32)8-5-22)38-16-23(6-9-27(38)33-25)21-10-12-36(13-11-21)17-28(41)37-14-20(15-37)18-39/h4-9,16,20-21,39-40H,3,10-15,17-19H2,1-2H3
InChIKeyPAWOZUSDCHOPPT-UHFFFAOYSA-N
XLogP4.05
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone (CID 90421142) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is CCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
The InChIKey is PAWOZUSDCHOPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3S/c1-3-25-30(35(2)31-34-29(26(19-40)42-31)22-4-7-24(32)8-5-22)38-16-23(6-9-27(38)33-25)21-10-12-36(13-11-21)17-28(41)37-14-20(15-37)18-39/h4-9,16,20-21,39-40H,3,10-15,17-19H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 592.74 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 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)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 90421142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).