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

C20H14BrF2N5S — CID 90420485

IUPAC2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(F)cc(Br)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H14BrF2N5S/c1-2-15-16(28-10-12(21)7-14(23)19(28)26-15)9-25-20-27-18(17(8-24)29-20)11-3-5-13(22)6-4-11/h3-7,10H,2,9H2,1H3,(H,25,27)
InChIKeySYLRCDFDBARXMF-UHFFFAOYSA-N
MW474.33 g/mol
LogP5.54
Rot. Bonds5

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

2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90420485) has the molecular formula C20H14BrF2N5S and a molecular weight of 474.33 g/mol. Its IUPAC name is 2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID90420485
Molecular FormulaC20H14BrF2N5S
Molecular Weight474.33 g/mol
Exact Mass473.01
IUPAC Name2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(F)cc(Br)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C20H14BrF2N5S/c1-2-15-16(28-10-12(21)7-14(23)19(28)26-15)9-25-20-27-18(17(8-24)29-20)11-3-5-13(22)6-4-11/h3-7,10H,2,9H2,1H3,(H,25,27)
InChIKeySYLRCDFDBARXMF-UHFFFAOYSA-N
XLogP5.54
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-ethyl-8-fluoroimidazo[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-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 90420485) is 2-[(6-bromo-2-ethyl-8-fluoroimidazo[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-fluoroimidazo[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-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2c(F)cc(Br)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is SYLRCDFDBARXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5S/c1-2-15-16(28-10-12(21)7-14(23)19(28)26-15)9-25-20-27-18(17(8-24)29-20)11-3-5-13(22)6-4-11/h3-7,10H,2,9H2,1H3,(H,25,27).
What are the key properties of 2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 474.33 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-ethyl-8-fluoroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90420485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).