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)azetidin-1-yl]ethanone

C30H35FN6O2S — CID 78426704

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)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H35FN6O2S/c1-3-25-29(34(2)30-33-26(19-40-30)22-4-7-24(31)8-5-22)37-16-23(6-9-27(37)32-25)21-10-12-35(13-11-21)17-28(39)36-14-20(15-36)18-38/h4-9,16,19-21,38H,3,10-15,17-18H2,1-2H3
InChIKeyQTJAMAFKHQUIGW-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.56
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)azetidin-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)azetidin-1-yl]ethanone (PubChem CID 78426704) has the molecular formula C30H35FN6O2S and a molecular weight of 562.72 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)azetidin-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)azetidin-1-yl]ethanone
PubChem CID78426704
Molecular FormulaC30H35FN6O2S
Molecular Weight562.72 g/mol
Exact Mass562.25
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)azetidin-1-yl]ethanone
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(CO)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C30H35FN6O2S/c1-3-25-29(34(2)30-33-26(19-40-30)22-4-7-24(31)8-5-22)37-16-23(6-9-27(37)32-25)21-10-12-35(13-11-21)17-28(39)36-14-20(15-36)18-38/h4-9,16,19-21,38H,3,10-15,17-18H2,1-2H3
InChIKeyQTJAMAFKHQUIGW-UHFFFAOYSA-N
XLogP4.56
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.56
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)azetidin-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)azetidin-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)azetidin-1-yl]ethanone (CID 78426704) 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)azetidin-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)azetidin-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)azetidin-1-yl]ethanone is CCc1nc2ccc(C3CCN(CC(=O)N4CC(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)azetidin-1-yl]ethanone?
The InChIKey is QTJAMAFKHQUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2S/c1-3-25-29(34(2)30-33-26(19-40-30)22-4-7-24(31)8-5-22)37-16-23(6-9-27(37)32-25)21-10-12-35(13-11-21)17-28(39)36-14-20(15-36)18-38/h4-9,16,19-21,38H,3,10-15,17-18H2,1-2H3.
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)azetidin-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)azetidin-1-yl]ethanone has a molecular weight of 562.72 g/mol, XLogP of 4.56, 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)azetidin-1-yl]ethanone is sourced from PubChem (CID 78426704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).