2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile

C30H33FN8O2S — CID 90446599

IUPAC2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C30H33FN8O2S/c1-4-25-29(35(3)30-34-28(19(2)42-30)24-7-5-21(31)13-20(24)14-32)39-15-22(6-8-26(39)33-25)37-11-9-36(10-12-37)18-27(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
InChIKeyAIMDGDOIUVDEQR-UHFFFAOYSA-N
MW588.71 g/mol
LogP3.43
Rot. Bonds7

About 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile

2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile (PubChem CID 90446599) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
PubChem CID90446599
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC Name2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C30H33FN8O2S/c1-4-25-29(35(3)30-34-28(19(2)42-30)24-7-5-21(31)13-20(24)14-32)39-15-22(6-8-26(39)33-25)37-11-9-36(10-12-37)18-27(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
InChIKeyAIMDGDOIUVDEQR-UHFFFAOYSA-N
XLogP3.43
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 90446599) is 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile is CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1.
What is the InChIKey of 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
The InChIKey is AIMDGDOIUVDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-4-25-29(35(3)30-34-28(19(2)42-30)24-7-5-21(31)13-20(24)14-32)39-15-22(6-8-26(39)33-25)37-11-9-36(10-12-37)18-27(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3.
What are the key properties of 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile has a molecular weight of 588.71 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90446599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).