2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32F2N8OS — CID 166633847

IUPAC2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(CF)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(15-33)42-30)21-4-6-22(32)7-5-21)40-18-23(8-9-26(40)34-24)38-12-10-37(11-13-38)19-27(41)39-16-20(14-31)17-39/h4-9,18,20H,3,10-14,16-17,19H2,1-2H3
InChIKeyPPEOETUQHOCDHU-UHFFFAOYSA-N
MW590.70 g/mol
LogP4.35
Rot. Bonds8

About 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 166633847) has the molecular formula C30H32F2N8OS and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID166633847
Molecular FormulaC30H32F2N8OS
Molecular Weight590.70 g/mol
Exact Mass590.24
IUPAC Name2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(N3CCN(CC(=O)N4CC(CF)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(15-33)42-30)21-4-6-22(32)7-5-21)40-18-23(8-9-26(40)34-24)38-12-10-37(11-13-38)19-27(41)39-16-20(14-31)17-39/h4-9,18,20H,3,10-14,16-17,19H2,1-2H3
InChIKeyPPEOETUQHOCDHU-UHFFFAOYSA-N
XLogP4.35
TPSA84.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 166633847) is 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(N3CCN(CC(=O)N4CC(CF)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PPEOETUQHOCDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8OS/c1-3-24-29(36(2)30-35-28(25(15-33)42-30)21-4-6-22(32)7-5-21)40-18-23(8-9-26(40)34-24)38-12-10-37(11-13-38)19-27(41)39-16-20(14-31)17-39/h4-9,18,20H,3,10-14,16-17,19H2,1-2H3.
What are the key properties of 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 590.70 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166633847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).