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

C31H35FN8O2S — CID 78427637

IUPAC2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(C)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H35FN8O2S/c1-4-25-30(36(3)31-35-28(26(16-33)43-31)21-5-7-22(32)8-6-21)40-17-23(15-20(2)29(40)34-25)38-13-11-37(12-14-38)19-27(42)39-10-9-24(41)18-39/h5-8,15,17,24,41H,4,9-14,18-19H2,1-3H3/t24-/m0/s1
InChIKeyWJFTYZMGNJHJAY-DEOSSOPVSA-N
MW602.74 g/mol
LogP3.82
Rot. Bonds7

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

2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 78427637) has the molecular formula C31H35FN8O2S and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID78427637
Molecular FormulaC31H35FN8O2S
Molecular Weight602.74 g/mol
Exact Mass602.26
IUPAC Name2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2c(C)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H35FN8O2S/c1-4-25-30(36(3)31-35-28(26(16-33)43-31)21-5-7-22(32)8-6-21)40-17-23(15-20(2)29(40)34-25)38-13-11-37(12-14-38)19-27(42)39-10-9-24(41)18-39/h5-8,15,17,24,41H,4,9-14,18-19H2,1-3H3/t24-/m0/s1
InChIKeyWJFTYZMGNJHJAY-DEOSSOPVSA-N
XLogP3.82
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 78427637) is 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC[C@H](O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WJFTYZMGNJHJAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35FN8O2S/c1-4-25-30(36(3)31-35-28(26(16-33)43-31)21-5-7-22(32)8-6-21)40-17-23(15-20(2)29(40)34-25)38-13-11-37(12-14-38)19-27(42)39-10-9-24(41)18-39/h5-8,15,17,24,41H,4,9-14,18-19H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 602.74 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 78427637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).