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

C31H34FN7O2S — CID 90420518

IUPAC2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C31H34FN7O2S/c1-4-26-30(36(3)31-35-29(19(2)42-31)25-7-6-23(32)13-22(25)14-33)39-15-21(5-8-27(39)34-26)20-9-11-37(12-10-20)18-28(41)38-16-24(40)17-38/h5-8,13,15,20,24,40H,4,9-12,16-18H2,1-3H3
InChIKeyAFOLTTFKYHEGQQ-UHFFFAOYSA-N
MW587.73 g/mol
LogP4.49
Rot. Bonds7

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

2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile (PubChem CID 90420518) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
PubChem CID90420518
Molecular FormulaC31H34FN7O2S
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC Name2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C31H34FN7O2S/c1-4-26-30(36(3)31-35-29(19(2)42-31)25-7-6-23(32)13-22(25)14-33)39-15-21(5-8-27(39)34-26)20-9-11-37(12-10-20)18-28(41)38-16-24(40)17-38/h5-8,13,15,20,24,40H,4,9-12,16-18H2,1-3H3
InChIKeyAFOLTTFKYHEGQQ-UHFFFAOYSA-N
XLogP4.49
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 90420518) is 2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile is CCc1nc2ccc(C3CCN(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-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
The InChIKey is AFOLTTFKYHEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-4-26-30(36(3)31-35-29(19(2)42-31)25-7-6-23(32)13-22(25)14-33)39-15-21(5-8-27(39)34-26)20-9-11-37(12-10-20)18-28(41)38-16-24(40)17-38/h5-8,13,15,20,24,40H,4,9-12,16-18H2,1-3H3.
What are the key properties of 2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile?
2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile has a molecular weight of 587.73 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-5-methyl-1,3-thiazol-4-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90420518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).