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

C29H33F2N7O2S — CID 150805165

IUPAC2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C29H33F2N7O2S/c1-3-37(29-32-25(18-41-29)19-5-7-20(30)8-6-19)28-23-13-21(14-24(31)27(23)33-38(28)4-2)35-11-9-34(10-12-35)17-26(40)36-15-22(39)16-36/h5-8,13-14,18,22,39H,3-4,9-12,15-17H2,1-2H3
InChIKeyKGSDELSHMXHWLJ-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 150805165) has the molecular formula C29H33F2N7O2S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID150805165
Molecular FormulaC29H33F2N7O2S
Molecular Weight581.69 g/mol
Exact Mass581.24
IUPAC Name2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C29H33F2N7O2S/c1-3-37(29-32-25(18-41-29)19-5-7-20(30)8-6-19)28-23-13-21(14-24(31)27(23)33-38(28)4-2)35-11-9-34(10-12-35)17-26(40)36-15-22(39)16-36/h5-8,13-14,18,22,39H,3-4,9-12,15-17H2,1-2H3
InChIKeyKGSDELSHMXHWLJ-UHFFFAOYSA-N
XLogP3.94
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-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-fluoroindazol-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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 150805165) is 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-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-fluoroindazol-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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CCN(c1nc(-c2ccc(F)cc2)cs1)c1c2cc(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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is KGSDELSHMXHWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2S/c1-3-37(29-32-25(18-41-29)19-5-7-20(30)8-6-19)28-23-13-21(14-24(31)27(23)33-38(28)4-2)35-11-9-34(10-12-35)17-26(40)36-15-22(39)16-36/h5-8,13-14,18,22,39H,3-4,9-12,15-17H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-3-[ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-7-fluoroindazol-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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 581.69 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-fluoroindazol-5-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 150805165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).