1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone

C31H32F4N6O3S — CID 90446592

IUPAC1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1
InChIInChI=1S/C31H32F4N6O3S/c1-3-23-29(38(2)30-37-26(19-4-7-21(32)8-5-19)27(45-30)28(44)31(33,34)35)41-14-20(6-9-24(41)36-23)18-10-12-39(13-11-18)17-25(43)40-15-22(42)16-40/h4-9,14,18,22,42H,3,10-13,15-17H2,1-2H3
InChIKeyVHHKPBOBKCLBMU-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.05
Rot. Bonds8

About 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone

1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 90446592) has the molecular formula C31H32F4N6O3S and a molecular weight of 644.70 g/mol. Its IUPAC name is 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID90446592
Molecular FormulaC31H32F4N6O3S
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1
InChIInChI=1S/C31H32F4N6O3S/c1-3-23-29(38(2)30-37-26(19-4-7-21(32)8-5-19)27(45-30)28(44)31(33,34)35)41-14-20(6-9-24(41)36-23)18-10-12-39(13-11-18)17-25(43)40-15-22(42)16-40/h4-9,14,18,22,42H,3,10-13,15-17H2,1-2H3
InChIKeyVHHKPBOBKCLBMU-UHFFFAOYSA-N
XLogP5.05
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (CID 90446592) is 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)C(F)(F)F)s1.
What is the InChIKey of 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is VHHKPBOBKCLBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O3S/c1-3-23-29(38(2)30-37-26(19-4-7-21(32)8-5-19)27(45-30)28(44)31(33,34)35)41-14-20(6-9-24(41)36-23)18-10-12-39(13-11-18)17-25(43)40-15-22(42)16-40/h4-9,14,18,22,42H,3,10-13,15-17H2,1-2H3.
What are the key properties of 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 644.70 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 90446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).