2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C29H33F2N7O2S — CID 90420842

IUPAC2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCCc1nc2c(F)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H33F2N7O2S/c1-3-24-28(34(2)29-33-25(18-41-29)19-4-6-20(30)7-5-19)38-15-21(14-23(31)27(38)32-24)36-12-10-35(11-13-36)17-26(40)37-9-8-22(39)16-37/h4-7,14-15,18,22,39H,3,8-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyYUSSPBPJFJJVCN-QFIPXVFZSA-N
MW581.69 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 90420842) has the molecular formula C29H33F2N7O2S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID90420842
Molecular FormulaC29H33F2N7O2S
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Name2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCCc1nc2c(F)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C29H33F2N7O2S/c1-3-24-28(34(2)29-33-25(18-41-29)19-4-6-20(30)7-5-19)38-15-21(14-23(31)27(38)32-24)36-12-10-35(11-13-36)17-26(40)37-9-8-22(39)16-37/h4-7,14-15,18,22,39H,3,8-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyYUSSPBPJFJJVCN-QFIPXVFZSA-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-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 90420842) is 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is CCc1nc2c(F)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is YUSSPBPJFJJVCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33F2N7O2S/c1-3-24-28(34(2)29-33-25(18-41-29)19-4-6-20(30)7-5-19)38-15-21(14-23(31)27(38)32-24)36-12-10-35(11-13-36)17-26(40)37-9-8-22(39)16-37/h4-7,14-15,18,22,39H,3,8-13,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-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-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90420842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).