2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C21H17BrFN5S — CID 90421424

IUPAC2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(C)cc(Br)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C21H17BrFN5S/c1-4-16-20(28-11-14(22)9-12(2)19(28)25-16)27(3)21-26-18(17(10-24)29-21)13-5-7-15(23)8-6-13/h5-9,11H,4H2,1-3H3
InChIKeyNHKQHDXVPCPCFY-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.87
Rot. Bonds4

About 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90421424) has the molecular formula C21H17BrFN5S and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID90421424
Molecular FormulaC21H17BrFN5S
Molecular Weight470.37 g/mol
Exact Mass469.04
IUPAC Name2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(C)cc(Br)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C21H17BrFN5S/c1-4-16-20(28-11-14(22)9-12(2)19(28)25-16)27(3)21-26-18(17(10-24)29-21)13-5-7-15(23)8-6-13/h5-9,11H,4H2,1-3H3
InChIKeyNHKQHDXVPCPCFY-UHFFFAOYSA-N
XLogP5.87
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 90421424) is 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2c(C)cc(Br)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is NHKQHDXVPCPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5S/c1-4-16-20(28-11-14(22)9-12(2)19(28)25-16)27(3)21-26-18(17(10-24)29-21)13-5-7-15(23)8-6-13/h5-9,11H,4H2,1-3H3.
What are the key properties of 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 470.37 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-ethyl-8-methylimidazo[1,2-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90421424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).