2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H34F2N8OS — CID 166631998

IUPAC2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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)N4CCC(C[18F])C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34F2N8OS/c1-3-25-30(37(2)31-36-29(26(17-34)43-31)22-4-6-23(33)7-5-22)41-19-24(8-9-27(41)35-25)39-14-12-38(13-15-39)20-28(42)40-11-10-21(16-32)18-40/h4-9,19,21H,3,10-16,18,20H2,1-2H3/i32-1
InChIKeyFAWFNRARGSLAEH-ZPJBFSETSA-N
MW603.73 g/mol
LogP4.74
Rot. Bonds8

About 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-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 166631998) has the molecular formula C31H34F2N8OS and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID166631998
Molecular FormulaC31H34F2N8OS
Molecular Weight603.73 g/mol
Exact Mass603.26
IUPAC Name2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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)N4CCC(C[18F])C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H34F2N8OS/c1-3-25-30(37(2)31-36-29(26(17-34)43-31)22-4-6-23(33)7-5-22)41-19-24(8-9-27(41)35-25)39-14-12-38(13-15-39)20-28(42)40-11-10-21(16-32)18-40/h4-9,19,21H,3,10-16,18,20H2,1-2H3/i32-1
InChIKeyFAWFNRARGSLAEH-ZPJBFSETSA-N
XLogP4.74
TPSA84.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 166631998) is 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-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)N4CCC(C[18F])C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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 FAWFNRARGSLAEH-ZPJBFSETSA-N. The full InChI is InChI=1S/C31H34F2N8OS/c1-3-25-30(37(2)31-36-29(26(17-34)43-31)22-4-6-23(33)7-5-22)41-19-24(8-9-27(41)35-25)39-14-12-38(13-15-39)20-28(42)40-11-10-21(16-32)18-40/h4-9,19,21H,3,10-16,18,20H2,1-2H3/i32-1.
What are the key properties of 2-[[2-ethyl-6-[4-[2-[3-((18F)fluoromethyl)pyrrolidin-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-((18F)fluoromethyl)pyrrolidin-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 603.73 g/mol, XLogP of 4.74, 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-((18F)fluoromethyl)pyrrolidin-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 166631998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).