2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C28H32F2N8O2S — CID 155328003

IUPAC2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C28H32F2N8O2S/c1-3-37(28-31-22(17-41-28)18-5-7-19(29)8-6-18)27-26-25(33-38(27)4-2)21(30)13-23(32-26)35-11-9-34(10-12-35)16-24(40)36-14-20(39)15-36/h5-8,13,17,20,39H,3-4,9-12,14-16H2,1-2H3
InChIKeyITKCCBMQECADRU-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.34
Rot. Bonds8

About 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 155328003) has the molecular formula C28H32F2N8O2S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID155328003
Molecular FormulaC28H32F2N8O2S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Name2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C28H32F2N8O2S/c1-3-37(28-31-22(17-41-28)18-5-7-19(29)8-6-18)27-26-25(33-38(27)4-2)21(30)13-23(32-26)35-11-9-34(10-12-35)16-24(40)36-14-20(39)15-36/h5-8,13,17,20,39H,3-4,9-12,14-16H2,1-2H3
InChIKeyITKCCBMQECADRU-UHFFFAOYSA-N
XLogP3.34
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 155328003) is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2nc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC.
What is the InChIKey of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is ITKCCBMQECADRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S/c1-3-37(28-31-22(17-41-28)18-5-7-19(29)8-6-18)27-26-25(33-38(27)4-2)21(30)13-23(32-26)35-11-9-34(10-12-35)16-24(40)36-14-20(39)15-36/h5-8,13,17,20,39H,3-4,9-12,14-16H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 582.68 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoropyrazolo[4,3-b]pyridin-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 155328003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).