2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone

C29H33F2N7O2S — CID 78427902

IUPAC2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCCc1nc2cc(F)c(N3CCN(CC(=O)N4CCC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H33F2N7O2S/c1-3-23-28(34(2)29-33-24(18-41-29)19-4-6-20(30)7-5-19)38-16-25(22(31)14-26(38)32-23)36-12-10-35(11-13-36)17-27(40)37-9-8-21(39)15-37/h4-7,14,16,18,21,39H,3,8-13,15,17H2,1-2H3
InChIKeyRLPZNOABKYSNBQ-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone

2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 78427902) has the molecular formula C29H33F2N7O2S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone
PubChem CID78427902
Molecular FormulaC29H33F2N7O2S
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Name2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone
SMILESCCc1nc2cc(F)c(N3CCN(CC(=O)N4CCC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H33F2N7O2S/c1-3-23-28(34(2)29-33-24(18-41-29)19-4-6-20(30)7-5-19)38-16-25(22(31)14-26(38)32-23)36-12-10-35(11-13-36)17-27(40)37-9-8-21(39)15-37/h4-7,14,16,18,21,39H,3,8-13,15,17H2,1-2H3
InChIKeyRLPZNOABKYSNBQ-UHFFFAOYSA-N
XLogP3.78
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone (CID 78427902) is 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone is CCc1nc2cc(F)c(N3CCN(CC(=O)N4CCC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is RLPZNOABKYSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2S/c1-3-23-28(34(2)29-33-24(18-41-29)19-4-6-20(30)7-5-19)38-16-25(22(31)14-26(38)32-23)36-12-10-35(11-13-36)17-27(40)37-9-8-21(39)15-37/h4-7,14,16,18,21,39H,3,8-13,15,17H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone?
2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 581.69 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-7-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 78427902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).