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

C31H37FN6O2S — CID 78426705

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CCC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H37FN6O2S/c1-3-26-30(35(2)31-34-27(20-41-31)23-4-7-25(32)8-5-23)38-17-24(6-9-28(38)33-26)22-11-13-36(14-12-22)18-29(40)37-15-10-21(16-37)19-39/h4-9,17,20-22,39H,3,10-16,18-19H2,1-2H3
InChIKeyFBHBZQSDEWXGTJ-UHFFFAOYSA-N
MW576.74 g/mol
LogP4.95
Rot. Bonds8

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 78426705) has the molecular formula C31H37FN6O2S and a molecular weight of 576.74 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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID78426705
Molecular FormulaC31H37FN6O2S
Molecular Weight576.74 g/mol
Exact Mass576.27
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CCC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H37FN6O2S/c1-3-26-30(35(2)31-34-27(20-41-31)23-4-7-25(32)8-5-23)38-17-24(6-9-28(38)33-26)22-11-13-36(14-12-22)18-29(40)37-15-10-21(16-37)19-39/h4-9,17,20-22,39H,3,10-16,18-19H2,1-2H3
InChIKeyFBHBZQSDEWXGTJ-UHFFFAOYSA-N
XLogP4.95
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone 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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 78426705) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCc1nc2ccc(C3CCN(CC(=O)N4CCC(CO)C4)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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FBHBZQSDEWXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2S/c1-3-26-30(35(2)31-34-27(20-41-31)23-4-7-25(32)8-5-23)38-17-24(6-9-28(38)33-26)22-11-13-36(14-12-22)18-29(40)37-15-10-21(16-37)19-39/h4-9,17,20-22,39H,3,10-16,18-19H2,1-2H3.
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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 576.74 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]piperidin-1-yl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).